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Displaying Results 3551 - 3575 of 4097 on page 143 of 164
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Nitrogen-containing heterocycles: 1,3-dipolar cycloaddition of stabilized nitrones with alkynes; primary cycloadducts, first and second generation rearrangement processes
(2018)
Nitrogen-containing heterocycles: 1,3-dipolar cycloaddition of stabilized nitrones with alkynes; primary cycloadducts, first and second generation rearrangement processes
(2018)
Abstract:
[4.3.0]- and [5.3.0]Bicyclic ring systems containing a nitrogen atom at the bridgehead position were prepared by a [3+2] addition of acetylenic dipolarophiles to the conformationally locked cyclic alpha -alkoxycarbonylnitrones 1a-c and 18. Reaction proceeded with a high degree of diastereofacial selectivity with cycloaddition taking place to the face of the dipole opposite the C-5 methyl group. Reaction with the C-phenyl nitrones, 1b and 1c, was straightforward and the structure of 12b, arising from reaction of 1b with dimethyl acetylenedicarboxylate has been determined by single crystal X-ray diffraction. The identity of the product(s) from reaction of C-methyl nitrones, 1a or 18, with dimethyl acetylenedicarboxylate varies with reaction duration; 12a and 20 are the primary cycloaddition products and the pyrrolooxazinones 14 and 22 appear after prolonged reaction duration. A similar pattern of reactivity is observed when the same dipoles react with methyl propiolate. The structure ...
http://hdl.handle.net/10379/9282
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Α-oximono-esters as precursors to heterocycles – generation of oxazinone n-oxides and cycloaddition to alkene dipolarophiles
(2018)
Heaney, Frances; Fenlon, Julie; O′Mahony, Colm; McArdle, Patrick; Cunningham, Desmond
Α-oximono-esters as precursors to heterocycles – generation of oxazinone n-oxides and cycloaddition to alkene dipolarophiles
(2018)
Heaney, Frances; Fenlon, Julie; O′Mahony, Colm; McArdle, Patrick; Cunningham, Desmond
Abstract:
Preparation of a series of terminally and internally substituted delta-alkenyl and delta-alkynyl esters 6,7 and 9, potential precursors to oxazin-2-one nitrones, has been attempted. Condensation between pyruvic or benzoylformic acid and the appropriate alcohol proceeded smoothly in some cases whilst allylic transposition was a major feature in other cases most especially during reactions with alpha-vinylbenzyl alcohol. Oximation of piyruvic acid derivatives furnished E-oxime isomers whilst benzoylformic acid derivatives afforded mixed geometrical isomers. The E-oxime of 4a(1) carrying an internal Me group undergoes facile thermal cyclisation affording nitrones 1c and 1d in good yield. Oximes E-5a,b with a terminal methyl substituent on the alkene moiety furnish nitrone only under the influence of an external electrophile [PhSeBr/AgBF4]. A terminal Ph substituent on 5c,d prohibits formation of the cyclic dipole irrespective of reaction conditions, and whilst 5d reacts to afford a bic...
http://hdl.handle.net/10379/9283
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Α-keto amides as precursors to heterocycles—generation and cycloaddition reactions of piperazin-5-one nitrones
(2018)
Heaney, Frances; Fenlon, Julie; McArdle, Patrick; Cunningham, Desmond
Α-keto amides as precursors to heterocycles—generation and cycloaddition reactions of piperazin-5-one nitrones
(2018)
Heaney, Frances; Fenlon, Julie; McArdle, Patrick; Cunningham, Desmond
Abstract:
alpha-Keto amides 10a,b, formed from reaction of pyruvic or benzoylformic acid with allyl amine are found to present as single rotameric forms whilst their tertiary amido analogues 10c,d present as two rotamers in solution at rt. The hydroxyimino derivatives 8 share the conformational characteristics of their parents. The geometrical make-up of the new alpha-amidooximes is seen to depend on the structure of the starting acid and on the degree of substitution of the amido group. The oxime 8a derived from pyruvic acid and allyl amine is formed solely as the (E)-isomer whilst its tertiary amido analogue 8c is formed as both (E)- and (Z)-isomers. Oximes derived from benzoylformic acid have the opposite selectivity with both geometrical isomers forming from the secondary amide 8b and only the (Z)-isomer from the tertiary amide 8d. With the exception of 8b all oximes were configurationally stable with (Z)-isomers reacting to form isoxazolopyrrolidinones 11-compounds with a relatively rare...
http://hdl.handle.net/10379/9281
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Preparation of imidazo[1,2-c]pyrimidinones from a chloropyrimidine and an electron poor ω-allylic amine
(2018)
Heaney, Frances; Bourke, Sharon; Burke, Cathriona; Cunningham, Desmond; McArdle, Patrick
Preparation of imidazo[1,2-c]pyrimidinones from a chloropyrimidine and an electron poor ω-allylic amine
(2018)
Heaney, Frances; Bourke, Sharon; Burke, Cathriona; Cunningham, Desmond; McArdle, Patrick
Abstract:
Synthesis of the title ring system by a sequential intermolecular nucleophilic displacement and intramolecular 'conjugate' addition has been achieved both as a one pot and as a stepwise procedure; an X-ray structure determination has been carried out to distinguish between the possible isomeric structures 8c-I and 8c-II.
http://hdl.handle.net/10379/9278
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Steric control of reactivity: formation of oximes, benzodiazepinone n-oxides and isoxazoloquinolinones
(2018)
Heaney, Frances; Bourke, Sharon; Cunningham, Desmond; McArdle, Patrick
Steric control of reactivity: formation of oximes, benzodiazepinone n-oxides and isoxazoloquinolinones
(2018)
Heaney, Frances; Bourke, Sharon; Cunningham, Desmond; McArdle, Patrick
Abstract:
Reaction of the alkenyl carbonyl compounds 1 with hydroxylamine can lead to the formation of the oximes 2, the benzodiazepinone N-oxides 3 or the isoxazoloquinolinones 5. The product(s) of reaction are shown to depend on the electronic nature of the terminal olefinic substituent R-3 and the space filling capacity of the substituents R-1, R-2 and R-4. When the olefinic centre is electron poor (R-3 = CO2Et) ketocarbonyls convert exclusively to bicyclic nitrones 3 whereas aldehydes are more sensitive to subtle changes in skeletal structure and give rise to oximes 2, tricycles 5 or mixtures of both, For aldehyde and ketone substrates when the olefinic centre carries an aryl substituent (R-3 = Ph) the primary product of reaction is the corresponding oxime which on thermal activation converts to the tricyclic isoxazoloquinolinones.
http://hdl.handle.net/10379/9279
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Pyrimidine annelated heterocycles - synthesis and cycloaddition of the first pyrimido[1,4]diazepine n-oxides
(2018)
Heaney, Frances; Burke, Cathriona; Cunningham, Desmond; McArdle, Patrick
Pyrimidine annelated heterocycles - synthesis and cycloaddition of the first pyrimido[1,4]diazepine n-oxides
(2018)
Heaney, Frances; Burke, Cathriona; Cunningham, Desmond; McArdle, Patrick
Abstract:
5-Formyl- and 5-acetyl-4-(alkenylamino)pyrimidines 5 have been prepared as precursors to novel pyrimido[1,4]diazepine N-oxides 3. In addition to cyclisation to the targeted dipoles the substrates 5 have also been observed to form imidazopyrimidines 12 and 39 via an intramolecular Michael addition; additionally 5b has been observed to form the pyrimidoazepinone 42. Aldonitrone 3a cycloadded readily to olefinic dipolarophiles; ketodipole 3b did not share this reactivity. Both dipoles reacted with acetylenic dipolarophiles but the ensuing cycloadducts 37 were unstable; facile ring contraction of their isoxazolopyrimidodiazepine skeletons to the pteridine nucleus is noted. The structure of 37c has been determined by X-ray crystallography.
http://hdl.handle.net/10379/9280
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Nitrogen containing heterocycles from aldoximes; a one-pot route to isoxazolobenzodiazepinones, n-substituted and n-unsubstituted isoxazoloquinolinones
(2018)
Heaney, Frances; Bourke, Sharon
Nitrogen containing heterocycles from aldoximes; a one-pot route to isoxazolobenzodiazepinones, n-substituted and n-unsubstituted isoxazoloquinolinones
(2018)
Heaney, Frances; Bourke, Sharon
Abstract:
The aldoximes 1 in the presence of electron poor olefins react to form either the 5,6,7-tricyclic isoxazolobenzodiazepinone 3 or the 5,6,6-tricyclic isoxazoloquinolinone 5 ring skeleton, In each case the ring system formed depends on the relative electrophilicity of the added and internal olefin, The oximes 1a,b,c react with N-methylmaleimide, methyl acrylate or phenyl vinyl sulfone to afford the corresponding regioisomeric isoxazolobenzodiazepinones by a tandem intramolecular dipole formation-intermolecular cycloaddition sequence, With the more electrophilic olefin, methyl vinyl ketone, intermolecular nitrone generation precedes intramolecular cycloaddition and the isoxazoloquinolinone skeleton results and for each oxime reaction proceeds smoothly in a regio-and stereo-specific manner, Steric control of chemoreactivity is observed with the ring or chain substituted aldoximes 1d,e,f. These oximes react in the presence of phenyl vinyl sulfone to give the isoxrazolobenzodiazepines 15 ...
http://hdl.handle.net/10379/9277
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Chemical and physical characteristics of aerosol particles at a remote coastal location, mace head, ireland, during namblex
(2018)
Coe, H.; Allan, J. D.; Alfarra, M. R.; Bower, K. N.; Flynn, M. J.; McFiggans, G. B.; To...
Chemical and physical characteristics of aerosol particles at a remote coastal location, mace head, ireland, during namblex
(2018)
Coe, H.; Allan, J. D.; Alfarra, M. R.; Bower, K. N.; Flynn, M. J.; McFiggans, G. B.; Topping, D. O.; Williams, P. I.; O'Dowd, C. D.; Dall'Osto, M.; Beddows, D. C. S.; Harrison, R. M.
Abstract:
A suite of aerosol physical and chemical measurements were made at the Mace Head Atmospheric Research Station, Co. Galway, Ireland, a coastal site on the eastern seaboard of the north Atlantic Ocean during NAMBLEX. The data have been used in this paper to show that over a wide range of aerosol sizes there is no impact of the intertidal zone or the surf zone on measurements made at 7 m above ground level or higher. During the measurement period a range of air mass types were observed. During anticyclonic periods and conditions of continental outflow Aitken and accumulation mode were enhanced by a factor of 5 compared to the marine sector, whilst coarse mode particles were enhanced during westerly conditions. Baseline marine conditions were rarely met at Mace Head during NAMBLEX and high wind speeds were observed for brief periods only. The NAMBLEX experiment focussed on a detailed assessment of photochemistry in the marine environment, investigating the linkage between the HOx and th...
http://hdl.handle.net/10379/8975
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The effect of feedstock origin and temperature on the structure and reactivity of char from pyrolysis at 1300 2800 °C
(2018)
Surup, Gerrit Ralf; Foppe, Manuel; Schubert, Daniel; Deike, Rüdiger; Heidelmann, Markus...
The effect of feedstock origin and temperature on the structure and reactivity of char from pyrolysis at 1300 2800 °C
(2018)
Surup, Gerrit Ralf; Foppe, Manuel; Schubert, Daniel; Deike, Rüdiger; Heidelmann, Markus; Timko, Michael T.; Trubetskaya, Anna
Abstract:
This study reports the effect of feedstock origin, residence time, and heat treatment temperature on CO2 and O2 reactivities, nanostructure and carbon chemistry of chars prepared at 1300, 1600, 2400, and 2800 °C in a slow pyrolysis reactor. The structure of char was characterized by transmission electron microscopy and Raman spectroscopy. The CO2 and O2 reactivity of char was investigated by thermogravimetric analysis. Results showed that the ash composition and residence time influence the char reactivity less than the heat treatment temperature. The heat treatment temperature and co-pyrolysis of pinewood char with biooil decreased the CO2 reactivity, approaching that of metallurgical coke. Importantly from a technological standpoint, the reactivities of char from high temperature pyrolysis (2400–2800 °C) were similar to those of metallurgical coke, emphasizing the importance of graphitizing temperatures on the char behavior. Moreover, graphitization of chars from wood and herbaceo...
http://hdl.handle.net/10379/7451
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The nature of stable char radicals: An ESR and DFT study of structural and hydrogen bonding requirements
(2018)
Trubetskaya, Anna; Larsen Andersen, Mogens; Talbro Barsberg, Søren
The nature of stable char radicals: An ESR and DFT study of structural and hydrogen bonding requirements
(2018)
Trubetskaya, Anna; Larsen Andersen, Mogens; Talbro Barsberg, Søren
Abstract:
Pyrolysis is a promising way to convert biomass into fuels and chemicals. This reaction is complex and inevitably involves a cascade of radical reactions that lead to char formation, in which some radicals become trapped and stabilized. Their nature is difficult to characterize, and in this respect computational chemistry can be a strong supplementary tool to electron spin resonance spectroscopy and other experimental methods. Here biomass char radicals and oxidation reactivity are studied experimentally, and density functional theory is used to predict the thermodynamic stability and g‐values of carbon‐ and oxygen‐centered radicals of polyaromatic char models including defect structures. Hydroxylated and especially certain dihydroxylated structures provide exceptional stabilization of oxygen‐centered radicals. Hydrogen bonding plays a crucial role, and it is proposed that hydrogen atom transfer couples radical localizations. This is a new proposal on the structural requirements for...
http://hdl.handle.net/10379/7452
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Potassium and soot interaction in fast biomass pyrolysis at high temperatures
(2018)
Trubetskaya, Anna; Larsen, Flemming Hofmann; Shchukarev, Andrey; Ståhl, Kenny; Umeki, K...
Potassium and soot interaction in fast biomass pyrolysis at high temperatures
(2018)
Trubetskaya, Anna; Larsen, Flemming Hofmann; Shchukarev, Andrey; Ståhl, Kenny; Umeki, Kentaro
Abstract:
This study aims to investigate the interaction between potassium and carbonaceous matrix of soot produced from wood and herbaceous biomass pyrolysis at high heating rates at 1250°C in a drop tube reactor. The influence of soot carbon chemistry and potassium content in the original biomass on the CO2 reactivity was studied by thermogravimetric analysis. The XPS results showed that potassium incorporation with oxygen-containing surface groups in the soot matrix did not occur during high temperature pyrolysis. The potassium was mostly found as water-soluble salts such as KCl, KOH, KHCO3 and K2CO3 in herbaceous biomass soot. The low ash-containing pinewood soot was less reactive than the potassium rich herbaceous biomass soot, indicating a dominating role of potassium on the soot reactivity. However, the catalytic effect of potassium on the reactivity remained the same after a certain potassium amount was incorporated in the soot matrix during pyrolysis. Raman spectroscopy results showe...
http://hdl.handle.net/10379/7361
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Effects of several types of biomass fuels on the yield, nanostructure and reactivity of soot from fast pyrolysis at high temperatures
(2018)
Trubetskaya, Anna; Jensen, Peter Arendt; Jensen, Anker Degn; Garcia Llamas, Angel David...
Effects of several types of biomass fuels on the yield, nanostructure and reactivity of soot from fast pyrolysis at high temperatures
(2018)
Trubetskaya, Anna; Jensen, Peter Arendt; Jensen, Anker Degn; Garcia Llamas, Angel David; Umeki, Kentaro; Gardini, Diego; Kling, Jens; Bates, Richard B.; Glarborg, Peter
Abstract:
This study presents the effect of biomass origin on the yield, nanostructure and reactivity of soot. Soot was produced from wood and herbaceous biomass pyrolysis at high heating rates and at temperatures of 1250 and 1400 °C in a drop tube furnace. The structure of solid residues was characterized by electron microscopy techniques, X-ray diffraction and N2 adsorption. The reactivity of soot was investigated by thermogravimetric analysis. Results showed that soot generated at 1400 °C was more reactive than soot generated at 1250 °C for all biomass types. Pinewood, beechwood and wheat straw soot demonstrated differences in alkali content, particle size and nanostructure. Potassium was incorporated in the soot matrix and significantly influenced soot reactivity. Pinewood soot particles produced at 1250 °C had a broader particle size range (27.2–263 nm) compared to beechwood soot (33.2–102 nm) and wheat straw soot (11.5–165.3 nm), and contained mainly multi-core structures.
The autho...
http://hdl.handle.net/10379/7357
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Amorphous pharmaceuticals and composites
(2018)
Gniado, Katarzyna
Amorphous pharmaceuticals and composites
(2018)
Gniado, Katarzyna
Abstract:
An attractive, yet challenging approach to overcome poor water solubility is to convert a crystalline Active Pharmaceutical Ingredient (API) into its more soluble amorphous form.1-3 Nevertheless, the use of amorphous drug compounds is restricted due to their inherently poor physical stability and tendency to re-crystallization during manufacturing, storage, or dissolution.3-5 Currently, the most commonly used method to stabilize the amorphous state is the formulation as a solid polymer dispersion.6 Unfortunately, this method does not guarantee long-term stability and is associated with difficulties in manufacturing and processing. Recently, the formation of co-amorphous stoichiometric mixtures consisting of two active drug substances or a drug and a small-molecule excipient by milling has emerged as an alternative approach.7-10 Milling is a secondary process in the manufacturing of the pharmaceuticals, typically used to reduce the particle size, and often associated with a degree of...
http://hdl.handle.net/10379/7308
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Crystalline adducts of the lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling
(2018)
Pallipurath, Anuradha; Skelton, Jonathan M.; Delori, Amit; Duffy, Connor; Erxleben, And...
Crystalline adducts of the lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling
(2018)
Pallipurath, Anuradha; Skelton, Jonathan M.; Delori, Amit; Duffy, Connor; Erxleben, Andrea; Jones, William
Abstract:
Four new crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone) with 4,4'-bipyridine, 4-(2-pyridine-4-ethyl)pyridine, 1,3-di.4-pyridyl)propane and 2-hydroxy pyridine are reported. Adduct formation leads to colour shifts, which are characterised by UV/visible spectroscopy. Complementary quantum-chemical calculations are used to study the energetics of the adduct formation, and to gain insight into the origin of the observed colour changes.
http://hdl.handle.net/10379/13390
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Paper-based electrochemical immunoassay for rapid, inexpensive cancer biomarker protein detection
(2018)
Tang, C. K.; Vaze, A.; Rusling, J. F.
Paper-based electrochemical immunoassay for rapid, inexpensive cancer biomarker protein detection
(2018)
Tang, C. K.; Vaze, A.; Rusling, J. F.
Abstract:
Inexpensive, reusable electrochemical sensor chips were fabricated from gold CDs. All reagents were loaded onto a paper disk sequentially, then placed on the chip to detect cancer biomarker prostate specific antigen (PSA) in serum at pg mL(-1) levels in similar to 15 min.
http://hdl.handle.net/10379/14115
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New cyclometalated ir(iii) complexes with ncn pincer and meso-phenylcyanamide bodipy ligands as efficient photodynamic therapy agents
(2018)
Tabrizi, Leila; Chiniforoshan, Hossein
New cyclometalated ir(iii) complexes with ncn pincer and meso-phenylcyanamide bodipy ligands as efficient photodynamic therapy agents
(2018)
Tabrizi, Leila; Chiniforoshan, Hossein
Abstract:
A new class of cyclometalated iridium((III)) with NCN pincer and meso-phenylcyanamide BODIPY ligands of the formula [Ir(L)(PPY)(Pcyd-BODIPY)], 1, [Ir(L)(PIQ)(Pcyd-BODIPY)], 2, in which HL: 5-methoxy-1,3-bis (1-methyl-1H-benzo[d]imidazol-2-yl) benzene, Pcyd-BODIPY: 8-(4-phenylcyanamide) BODIPY, PPY: 2-phenylpyridine, PIQ: 1-phenylisoquinoline have been synthesized and studied for photodynamic therapy (PDT). The photophysical properties, DNA binding, DNA photocleavage, cellular uptake, thioredoxin reductase activity, reactive oxygen species (ROS) generation, and cellular apoptosis of the complexes have also been studied. Therefore, we present a conceivable biologically applicable PDT modality that develops persuasively designed photoactivatable Ir((III)) complexes.
http://hdl.handle.net/10379/14108
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The heterogeneous crystallization of a novel solvate of clozapine base in the presence of excipients
(2018)
Verma, Vivek; Bannigan, Pauric; Lusi, Matteo; Crowley, Clare M.; Hudson, Sarah P.; Hodn...
The heterogeneous crystallization of a novel solvate of clozapine base in the presence of excipients
(2018)
Verma, Vivek; Bannigan, Pauric; Lusi, Matteo; Crowley, Clare M.; Hudson, Sarah P.; Hodnett, Benjamin K.; Davern, Peter
Abstract:
The full text of this article will not be available in ULIR until the embargo expires on the 16/06/2019
A new methanol solvate of clozapine base (CPB) has been identified. It exhibits different molecular arrangements and bonding environments at low and room temperatures, while still maintaining the same PXRD pattern throughout. Slurry experiments confirmed this CPB–MeOH solvate to be the thermodynamically stable form in suspension relative to CPB. The CPB–MeOH solvate was further characterised using TGA, DSC and VT-PXRD, with VT-PXRD confirming its conversion to CPB upon desolvation via heating. As confirmed by PXRD, CPB–MeOH solvate was also crystallized heterogeneously from MeOH in the presence of dextran (DEX), chitosan (CHT) and microcrystalline cellulose (MCC), with a significant reduction in induction time observed in the presence of all three excipients: 28, 18 and 15-fold in the presence of DEX, CHT, and MCC respectively. The CPB–MeOH solvate crystals in the resultant co...
http://hdl.handle.net/10344/7713
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Organic piezoelectric materials: milestones and potential
(2019)
Guerin, Sarah; Tofail, Syed A.M.; Thompson, Damien
Organic piezoelectric materials: milestones and potential
(2019)
Guerin, Sarah; Tofail, Syed A.M.; Thompson, Damien
Abstract:
Research on the piezoelectric response of biomolecules has intensified following demonstration of open circuit voltages of over 20 V in biopiezoelectric generators. Organic piezoelectric nanotubes, fibers, and micro-islands have been grown and studied; however, the lack of fundamental understanding of the piezoelectric effect in nature hinders the rational design of biomaterials to provide a tailor-made piezoelectric response. Advances in high performance computing have facilitated the use of quantum mechanical calculations to predict the full piezoelectric tensor of biomolecular crystals, including amino acids and small peptides. By identifying directions of high piezoelectric response, the simulations can guide experimental crystal growth, device fabrication and electrical testing, which have led to the demonstration of unprecedented piezoelectric responses in organic crystals on the order of 200 pC/N. These large responses arise from strong supramolecular dipoles, which can be tu...
http://hdl.handle.net/10344/7715
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Investigation of Mn and Ti based self-forming barriers for future back-end-of-the-line interconnects
(2019)
Selvaraju, Venkateswaran
Investigation of Mn and Ti based self-forming barriers for future back-end-of-the-line interconnects
(2019)
Selvaraju, Venkateswaran
Abstract:
This thesis focusses on the investigation of the suitability of Mn and Ti-based self-forming barriers for the future generation of interconnects on both thermally grown SiO2 and low-k dielectrics. the self-forming barriers chemically interact with the insulating substrates forming diffusion barriers upon annealing and this fabrication approach has potential application in future generations of interconnect technologies as the resultant barriers can be significantly thinner than the conventionally deposited barrier layers. the principal in-situ characterisation techniques used to study the interface chemistry resulting from the interaction of deposited films with the insulating substrates were soft and hard X-ray photoelectron spectroscopy (XPS and HAXPES). secondary ion mass spectroscopy (SIMS) measurements provided information on the structure of the barriers which could be correlated with the XPS results while electrical measurements (four-point probe and CV measurements) helps in...
http://doras.dcu.ie/22918/
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The development of microfluidic platforms for environmental analysis
(2019)
Maguire, Ivan
The development of microfluidic platforms for environmental analysis
(2019)
Maguire, Ivan
Abstract:
There is currently a gap in the use of centrifugal microfluidics in the field environmental sensing. The purpose of this thesis was to develop new and innovative centrifugal microfluidic platforms, which could enhance current environmental monitoring strategy limitations; portability and in-situ capability, cost-effectiveness, generical design for multi-analyte detectability, and the minimal required end-user interaction. Included in the main body of the thesis will be a review article, providing the theoretical perspectives which have been demonstrated for microfluidic applications in other domains and recommendations for adaptation towards environmental sensing using centrifugal microfluidics, and three novel papers on the staged development of a multi- toxin detection platform aimed to be incorporated within the fully deployable MariaBox (Marine environmental in-situ assessment and monitoring toolBox, co-funded by the European Commission: contract no.614088) system. The aspects c...
http://doras.dcu.ie/22904/
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Facilitated dissociation of water in the presence of lithium metal at ambient temperature as a requisite for lithium-gas reactions
(2018)
Shang, Jin; Shirazian, Saeed
Facilitated dissociation of water in the presence of lithium metal at ambient temperature as a requisite for lithium-gas reactions
(2018)
Shang, Jin; Shirazian, Saeed
Abstract:
The high reactivity of lithium with gas molecules under ambient conditions plays a key role, negative or positive, depending on the purpose, in its wide applications. However, the underlying mechanism is still unclear. A facilitated dissociation of water in the presence of lithium (Li) under ambient conditions is revealed using molecular simulations. The subsequent reactions with other gases are investigated to elucidate the role of water in enabling lithium–gas reactions. The in-depth understanding of controlled lithium reactively opens up a new avenue of designing highly selective gas separation processes. A controlled exclusive reaction of lithium with nitrogen in the nitrogen/methane mixture would provide infinite selectivity of nitrogen over methane, revolutionizing the natural gas purification industry.
http://hdl.handle.net/10344/7741
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Quantification of the nucleophilic reactivity of nicotine
(2016)
Byrne, Peter A.; Kobayashi, Shinjiro; Breugst, Martin; Laub, Hans; Mayr, Herbert
Quantification of the nucleophilic reactivity of nicotine
(2016)
Byrne, Peter A.; Kobayashi, Shinjiro; Breugst, Martin; Laub, Hans; Mayr, Herbert
Abstract:
Rate and equilibrium constants of the reactions of nicotine and structurally related compounds with benzhydrylium ions have been determined UV-Vis spectroscopically using stopped-flow and laser-flash techniques. The pyridine nitrogen of nicotine was identified as the site of thermodynamically and kinetically controlled attack. Quantum chemical calculations showed that the introduction of a pyrid-3-yl moiety into the 2-position of N-methylpyrrolidine (to give nicotine) reduces the Lewis basicity of the pyrrolidine ring by 24kJmol(-1), whereas the analogous introduction of a phenyl ring decreases this quantity by only 11kJmol(-1).
http://hdl.handle.net/10468/7710
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Investigations on the operation of stereochemical drift in the Wittig reaction by NMR and variable-temperature NMR spectroscopy of oxaphosphetane intermediates and their quench products
(2013)
Byrne, Peter A.; Muldoon, Jimmy; Ortin, Yannick; Mueller-Bunz, Helge; Gilheany, Declan G.
Investigations on the operation of stereochemical drift in the Wittig reaction by NMR and variable-temperature NMR spectroscopy of oxaphosphetane intermediates and their quench products
(2013)
Byrne, Peter A.; Muldoon, Jimmy; Ortin, Yannick; Mueller-Bunz, Helge; Gilheany, Declan G.
Abstract:
Within the currently accepted mechanism of the Li‐salt‐free Wittig reaction, the phenomenon of stereochemical drift remains the one remaining “loose end” in an otherwise internally consistent explanation of a large body of diverse observations. The term describes the nonstereospecific decomposition of the oxaphosphetane (OPA) intermediate in reactions of certain alkylides with certain aldehydes. In this paper, it is shown that the previous examples in which drift occurs are not merely isolated aberrations from the observed norm, but rather that there is a general phenomenon in reactions of ethylides with benzaldehydes. Variable‐temperature NMR (VTNMR) spectroscopy was used to establish that the amount and diastereomeric ratio of the OPA intermediates do not change below a certain temperature. At and above the temperature at which OPA decomposition to alkene and phosphine oxide begins to occur, the alkene shows a different diastereomeric ratio to the OPA, which indicates the occurren...
http://hdl.handle.net/10468/7714
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First ever observation of the intermediate of phosphonium salt and ylide hydrolysis: P-hydroxytetraorganophosphorane
(2014)
Byrne, Peter A.; Ortin, Yannick; Gilheany, Declan G.
First ever observation of the intermediate of phosphonium salt and ylide hydrolysis: P-hydroxytetraorganophosphorane
(2014)
Byrne, Peter A.; Ortin, Yannick; Gilheany, Declan G.
Abstract:
P-Hydroxytetraorganophosphorane, the long-postulated intermediate in phosphonium salt and ylide hydrolysis, has been observed and characterised by low temperature NMR, finally definitively establishing its involvement in these reactions. The results require modification of the previously accepted mechanism for ylide hydrolysis: P-hydroxy-tetraorganophosphorane is generated directly by 4-centre reaction of ylide with water.
http://hdl.handle.net/10468/7708
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The mechanism of phosphonium ylide alcoholysis and hydrolysis: concerted addition of the O-H bond across the P=C bond
(2016)
Byrne, Peter A.; Gilheany, Declan G.
The mechanism of phosphonium ylide alcoholysis and hydrolysis: concerted addition of the O-H bond across the P=C bond
(2016)
Byrne, Peter A.; Gilheany, Declan G.
Abstract:
The previous work on the hydrolysis and alcoholysis reactions of phosphonium ylides is summarized and reviewed in the context of their currently accepted mechanisms. Several experimental facts relating to ylide hydrolysis and to salt and ylide alcoholysis are shown to conflict with those mechanisms. In particular, we demonstrate that the pK(a) values of water and alcohols are too high in organic media to bring about protonation of ylide. Therefore, we propose concerted addition of the water or alcohol O-H bond across the ylide P=C bond. In support of this, we provide NMR spectroscopic evidence for equilibrium between ylide and aclohol that does not require the involvement of phosphonium hydroxide. We report the first P-alkoxyphosphorane to be characterised by NMR spectroscopy that does not undergo exchange on an NMR timescale. Two-dimensional NMR spectroscopic techniques have been applied to the characterisation to P-alkoxyphosphoranes for the first time.
http://hdl.handle.net/10468/7706
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