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'chemistry' in all fields;
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Displaying Results 4151 - 4165 of 4165 on page 167 of 167
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A water-stable functionalized NiCo-LDH/MOF nanocomposite: green synthesis, characterization, and its environmental application for heavy metals adsorption
(2021)
Soltani, Roozbeh; Pelalak, Rasool; Pishnamazi, Mahboubeh; Marjani, Azam; Shirazian, Saeed
A water-stable functionalized NiCo-LDH/MOF nanocomposite: green synthesis, characterization, and its environmental application for heavy metals adsorption
(2021)
Soltani, Roozbeh; Pelalak, Rasool; Pishnamazi, Mahboubeh; Marjani, Azam; Shirazian, Saeed
Abstract:
Removal of toxic heavy metals from aquatic environments has become a major concern due to environmental problems and the potential hazards and risks posed by them. Nowadays, the adsorption method as one of the most effective methods of removing pollutants has attracted increasing attention among chemists and environmental researchers. However, one of the challenges is to design and develop more effective adsorbents as well as to prepare them via greener and safer approaches. In line with these goals, a functionalized Ni50Co50-layered double hydroxide/UiO-66- (Zr)-(COOH)2 nanocomposite (LDH/MOF NC) was prepared via a facile and ‘‘green‘‘ synthesis protocol and used as an effective adsorbent for removal of mercury and nickel cations from aqueous media. UiO-66-(Zr)-(COOH)2 nanoparticles were in situ grown homogeneously over the surface of the functionalized two-dimensional ultrathin Ni50Co50-LDH sheets. A green organic-solvent-free route was used to prepare the LDH/MOF NC in which the ...
http://hdl.handle.net/10344/9850
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Unexpected linkage isomerism in chiral tetranuclear bis-tridentate (1,2,3-triazol-4-yl)-picolinamide (tzpa) grids
(2019)
Gunnlaugsson, Thorfinnur
Unexpected linkage isomerism in chiral tetranuclear bis-tridentate (1,2,3-triazol-4-yl)-picolinamide (tzpa) grids
(2019)
Gunnlaugsson, Thorfinnur
Abstract:
The synthesis of a chiral bis-tridentate (1,2,3-triazol-4-yl)-picolinamide (tzpa) ligand is described and its coordination chemistry with Cu(NO3)2 and [Cu(MeCN)4]PF6 is explored in the crystalline phase as well as in solution. Chiral [2 ? 2] tetranuclear square grid complexes [Cu4(H21)4](NO3)8 and [Cu4(H1)4](PF6)4 were observed, and crystallographically analysed, these being linkage isomers with N4O2 and N5O coordination spheres, respectively. These come about by an unusual in situ amide deprotonation and coordination, which accompanies a CuI ? CuII oxidation process.
http://hdl.handle.net/2262/95569
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The 4-pyridonyl group as a multifunctional electron donor in 1,8-naphthalimide-based photoluminescent and mechanically interlocked coordination compounds
(2018)
Schmitt, Wolfgang; Gunnlaugsson, Thorfinnur
The 4-pyridonyl group as a multifunctional electron donor in 1,8-naphthalimide-based photoluminescent and mechanically interlocked coordination compounds
(2018)
Schmitt, Wolfgang; Gunnlaugsson, Thorfinnur
Abstract:
A new ligand system incorporating the 4-pyridonyl group as a substituent in 1,8-naphthalimide compounds is presented, with the pyridone group acting as both an electron donor for the internal charge transfer (ICT) fluorescence process and as a metal binding moiety. After establishing the solution-state photophysical properties of the new pyridyl and carboxyphenyl derivatives L1 and HL2, respectively, we have prepared and characterised four crystalline d-block metal complexes containing the 4-(4-pyridonyl)-1,8-naphthalimide residue. Complex 1, a discrete mononuclear Ag(I) complex, and complexes 2 and 3, both one-dimensional Zn(II) coordination polymers, all exhibit striking photoluminescence in the crystalline phase, the nature of which can be related to the solid-state behaviour of the pyridone substituent. Complex 4, a permanently porous Cu(II) material, shows no photoluminescence, but instead reveals a rare and intriguing inclined 2D ? 3D polyrotaxane architecture, an unusual clas...
http://hdl.handle.net/2262/95553
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Inosine Can Increase DNA's Susceptibility to Photo-oxidation by a Ru II Complex due to Structural Change in the Minor Groove
(2017)
Gunnlaugsson, Thorfinnur; Kelly, John
Inosine Can Increase DNA's Susceptibility to Photo-oxidation by a Ru II Complex due to Structural Change in the Minor Groove
(2017)
Gunnlaugsson, Thorfinnur; Kelly, John
Abstract:
Key to the development of DNA-targeting phototherapeutic drugs is determining the interplay between the photoactivity of the drug and its binding preference for a target sequence. For the photo-oxidising lambda-[Ru(TAP)2 (dppz)]2+ (?-1) (dppz=dipyridophenazine) complex bound to either d{T1 C2 G3 G4 C5 G6 C7 C8 G9 A10 }2 (G9) or d{TCGGCGCCIA}2 (I9), the X-ray crystal structures show the dppz intercalated at the terminal T1 C2 ;G9 A10 step or T1 C2 ;I9 A10 step. Thus substitution of the G9 nucleobase by inosine does not affect intercalation in the solid state although with I9 the dppz is more deeply inserted. In solution it is found that the extent of guanine photo-oxidation, and the rate of back electron-transfer, as determined by pico- and nanosecond time-resolved infrared and transient visible absorption spectroscopy, is enhanced in I9, despite it containing the less oxidisable inosine. This is attributed to the nature of the binding in the minor groove due to the absence of an NH2...
http://hdl.handle.net/2262/95548
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Electrochemistry of viologens at polypyrrole doped with sulfonated β–cyclodextrin
(2019)
Annibaldi, Valeria; Breslin, Carmel B.
Electrochemistry of viologens at polypyrrole doped with sulfonated β–cyclodextrin
(2019)
Annibaldi, Valeria; Breslin, Carmel B.
Abstract:
The electrochemistry of methyl, ethyl and benzyl viologens was studied at polypyrrole doped with sulfonated cyclodextrin, PPysβ–CD, a cation exchange polymer. Three reduction waves were observed corresponding to the reduction of the viologen (V2+) to the radical cation (V•+) followed by the neutral compound (V0) and a third intense peak. This third reduction peak was associated with the ingress of V2+ as the PPysβ–CD film is reduced. As the incorporated V2+ is reduced to the neutral viologen, the influx of more V2+ occurs to achieve charge balance and this repeated influx and reduction of V2+ gives an intense reduction wave. These processes were only observed with sβ–CD as a dopant and this was attributed to the formation of an ion pair between the anionic cyclodextrin and the viologen. Lower diffusion coefficients and rate constants were observed for the reduction of V2+ and V•+ on adding an excess of sβ–CD to the viologen solution. Linear calibration curves were obtained extending...
http://mural.maynoothuniversity.ie/14142/
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The selective electrochemical sensing of dopamine at a polypyrrole film doped with an anionic β−cyclodextrin
(2019)
Harley, Claire C.; Annibaldi, Valeria; Yu, Tian; Breslin, Carmel B.
The selective electrochemical sensing of dopamine at a polypyrrole film doped with an anionic β−cyclodextrin
(2019)
Harley, Claire C.; Annibaldi, Valeria; Yu, Tian; Breslin, Carmel B.
Abstract:
Pyrrole was electropolymerised in a 0.01 M sulfonated β−cyclodextrin solution to generate an adherent polypyrrole film doped with the anionic sulfonated β−cyclodextrin, PPy−SβCD. This polymeric material was used as an electrochemical sensor for the detection of dopamine (DA), and compared with the sensing abilities of polypyrrole doped with several more common anionic dopants. The sensing performance of the PPy−SβCD film was significantly better, with a linear calibration curve extending to 50 μM, with a sensitivity of 0.90 μA μM−1 cm−2 and a detection limit of 1.0 × 10−6 M. Excellent selectivity was achieved and no interference was observed from a range of interference compounds, including ascorbic acid, uric acid, aspartic acid, acetylcholine, aminobutyric acid, glutamic acid, glycine, histamine, acetaminophenol 5−hydroxytryptamine and 5−hydroxyindole acetic acid. However, interference was seen with the structurally−related epinephrine (Ep) and 3,4−dihydroxyphenylacetic acid (DOPA...
http://mural.maynoothuniversity.ie/14145/
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Structural systematic studies of drug-like amide and imide containing compounds
(2021)
Osman, Islam Ali
Structural systematic studies of drug-like amide and imide containing compounds
(2021)
Osman, Islam Ali
Abstract:
Structural systematics is a multidisciplinary approach in structural science that involves a comprehensive analysis of structurally related compounds. The main concept of structural systematics is the comparison of chemical structure data, usually derived from single crystal or X-ray powder diffraction, with physical properties of structurally similar compounds (salts, complexes and small organic molecules). From this idea we have developed in Chapter 2, a 2×6 isomer grid of difluorobenzamides (F2-xx) and (xx-F2) as investigated by integrating crystal structure analyses, gas phase calculations and conformational analyses. All isomers aggregate via N–H⋯O=C intermolecular interactions and usually in combination with intermolecular C– H⋯O/F/π interactions and often with F⋯F contacts. Expanding benzamide derivatives to di-amides increases the possibility of pharmacological activities. The X-DIP compounds were therefore synthesised and characterized by spectroscopic techniques and X-ray...
http://doras.dcu.ie/25216/
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Pushing the limits of atomistic simulations towards ultra-high temperature: A machine-learning force field for ZrB2
(2020)
Sanvito, Stefano
Pushing the limits of atomistic simulations towards ultra-high temperature: A machine-learning force field for ZrB2
(2020)
Sanvito, Stefano
Abstract:
Determining thermal and physical quantities across a broad temperature domain, especially up to the ultra-high temperature region, is a formidable theoretical and experimental challenge. At the same time it is essential for understanding the performance of ultra-high temperature ceramic (UHTC) materials. Here we present the development of a machine-learning force field for ZrB2, one of the primary members of the UHTC family with a complex bonding structure. The force field exhibits chemistry accuracy for both energies and forces and can reproduce structural, elastic and phonon properties, including thermal expansion and thermal transport. A thorough comparison with available empirical potentials shows that our force field outperforms the competitors with the merits of high accuracy and great versatility. Most importantly, its effectiveness is extended from room temperature to the ultra-high temperature region (up to ???2500 K), where measurements are very difficult, costly and some ...
http://hdl.handle.net/2262/95681
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Tailoring crystal size distributions for product performance, compaction of paracetamol
(2021)
Keshavarz, Leila; Pishnamazi, Mahboubeh; Khandavilli, U.B. Rao; Shirazian, Saeed; Colli...
Tailoring crystal size distributions for product performance, compaction of paracetamol
(2021)
Keshavarz, Leila; Pishnamazi, Mahboubeh; Khandavilli, U.B. Rao; Shirazian, Saeed; Collins, Maurice N.; Walker, Gavin M.; Frawley, Patrick J.
Abstract:
Paracetamol crystals often exhibit poor compressibility properties, which results in capping issues. The Particle Size Distribution (PSD) of paracetamol was engineered to improve the compressibility of paracetamol crystals. This was accomplished by growing paracetamol crystals in the presence of additives. The active pharmaceutical ingredient Phenacetin and impurity 4-chloroacetanalide were used to modify the crystal properties of paracetamol. In solution, the phenacetin or 4-chloroacetanalide molecules adsorb onto the paracetamol crystal faces selectively (110 or 011) and inhibit the further growth of the paracetamol crystal and consequently, the paracetamol crystal growth is reduced substantially. For controlling the PSD of crystal to improve the compressibility of paracetamol crystals, a set of cooling crystallization experiments in the presence of additive was designed. According to a statistical experimental design, the cooling rate was the most effective parameter. ...
http://hdl.handle.net/10344/9877
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Ligand-induced chirality and optical activity in semiconductor nanocrystals: theory and applications
(2020)
Gounko, Iouri
Ligand-induced chirality and optical activity in semiconductor nanocrystals: theory and applications
(2020)
Gounko, Iouri
Abstract:
Chirality is one of the most fascinating occurrences in the natural world and plays a crucial role in chemistry, biochemistry, pharmacology, and medicine. Chirality has also been envisaged to play an important role in nanotechnology and particularly in nanophotonics, therefore, chiral and chiroptical active nanoparticles (NPs) have attracted a lot of interest over recent years. Optical activity can be induced in NPs in several different ways, including via the direct interaction of achiral NPs with a chiral molecule. This results in circular dichroism (CD) in the region of the intrinsic absorption of the NPs. This interaction in turn affects the optical properties of the chiral molecule. Recently, studies of induced chirality in quantum dots (QDs) has deserved special attention and this phenomenon has been explored in detail in a number of important papers. In this article, we review these important recent advances in the preparation and formation of chiral molecule-QD systems and a...
http://hdl.handle.net/2262/95741
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Solid-state synthesis of nitrogen-doped graphitic nanotubes with outstanding electrochemical properties
(2021)
Rashad, Muhammad; Asif, Muhammad
Solid-state synthesis of nitrogen-doped graphitic nanotubes with outstanding electrochemical properties
(2021)
Rashad, Muhammad; Asif, Muhammad
Abstract:
Synthesis of new anodes is crucial for commercialization of rechargeable potassium-ion batteries (PIBs). In this work, the nitrogen-doped graphitic nanotubes (NGTs) were synthesized by solid-state reaction method. The microstructural characterization of synthesized NGTs revealed the presence of many active sites (provided by N-doping i.e. Np and Ng) and tubular channels for the K+ ion transport. The NGTs electrode was tested against potassium metal in the presence of carbonate based electrolytes. The NGTs revealed the maximum reversible capacity of 220 mA h g 1 at 20 mA g 1 current density. Furthermore, the cycle stability of NGTs was confirmed by cycling it for 200 times at the current density of 100 mA g1, where specific capacity of 81.2 mA h g1 was retained. The excellent electrochemical properties (rate capability) and fast synthesis of NGTs highlights its possibility to be used against post-lithium metal anodes in near future Potassium-ion battery;
http://hdl.handle.net/10344/9903
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Supercritical extraction of biomass-A green and sustainable method to control the pyrolysis product distribution
(2021)
Trubetskaya, Anna; Attard, Thomas M.; Budarin, Vitaliy L.; Hunt, Andrew J.; Arshadi, Me...
Supercritical extraction of biomass-A green and sustainable method to control the pyrolysis product distribution
(2021)
Trubetskaya, Anna; Attard, Thomas M.; Budarin, Vitaliy L.; Hunt, Andrew J.; Arshadi, Mehrdad; Grams, Jacek
Abstract:
The full text of this article will not be available until the embargo expires on the 01/04/2022
This research demonstrates that supercritical extraction of the biomass has a remarkable and complex influence on Scots pine tree fractions changing the surface concentration of water, lipids, and metals simultaneously. Surprisingly, this surface composition modification makes a considerable impact on the pyrolysis of the bulk biomass mechanism, leading to the alternation of the volatile and inorganic matter composition. The unique combination of time-of-flight secondary-ion mass spectrometry analysis and utilization of pyrolysis gas chromatography−mass spectrometry data on the thermal behavior of woody biomass demonstrates, for the first time, the extraordinary influence of surface adsorbed metals on the composition of pyrolysis products. ScCO2 could extract the surface metals in the form of fatty acid salts, demonstrating a sustainable and environmentally friendly pretreatment meth...
http://hdl.handle.net/10344/9961
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Extra lithium-ion storage capacity enabled by liquid-phase exfoliated indium selenide nanosheets conductive network
(2020)
Coleman, Jonathan; Nicolosi, Valeria
Extra lithium-ion storage capacity enabled by liquid-phase exfoliated indium selenide nanosheets conductive network
(2020)
Coleman, Jonathan; Nicolosi, Valeria
Abstract:
As a recent addition to the family of van der Waals layered crystals, indium selenide (InSe) possesses unique optoelectronic and photonic properties, enabling high-performance electronic devices for broad applications. Nevertheless, the lithium storage behavior of InSe flakes is thus largely unexplored due to its low electronic conductivity and challenges associated with its exfoliation. Here, we prepare few-layered InSe flakes through liquid-phase exfoliation of wet-chemistry-synthesized layered InSe single crystals, and percolate the flakes with carbon nanotube (CNT) networks in order to form flexible anodes to store lithium (Li). We demonstrate, with the support of CNTs, that exfoliated InSe flakes possess superior Li storage capacity to bulk InSe; the capacity increases over prolonged cycling up to 1224 mA h g?1 from 520 mA h g?1, coupled with excellent rate handling properties and long-term cycling stability. The operando X-ray diffraction results suggest that the alloying of i...
http://hdl.handle.net/2262/96000
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Ionic liquid pre-intercalated MXene films for ionogel-based flexible micro-supercapacitors with high volumetric energy density
(2019)
Nicolosi, Valeria; Bao, Xinhe; Zheng, Shuanghao; Zhang, Chuanfang (John); Zhou, Feng; D...
Ionic liquid pre-intercalated MXene films for ionogel-based flexible micro-supercapacitors with high volumetric energy density
(2019)
Nicolosi, Valeria; Bao, Xinhe; Zheng, Shuanghao; Zhang, Chuanfang (John); Zhou, Feng; Dong, Yanfeng; Shi, Xiaoyu; Wu, Zhong-Shuai
Abstract:
MXenes are emerging as a very promising electrode material of high-performance micro-supercapacitors (MSCs) for microscale electronics. However, MXene based MSCs (M-MSCs) reported so far exhibit low areal (?10 ?W h cm?2) and volumetric (?20 mW h cm?3) energy densities due to their narrow working voltage in aqueous systems (0.6?1.0 V). Herein, we report for the first time the construction of high-voltage and high-energy flexible ionogel-based M-MSCs with interdigital microelectrodes of ionic liquid pre-intercalated MXene films. Benefitting from the pre-intercalation of ionic liquid, the as-fabricated M-MSCs, working at 3 V in 1-ethyl-3-methylimidazolium tetrafluoroborate (EMIMBF4), exhibited high areal and volumetric energy densities of 13.9 ?W h cm?2 and 43.7 mW h cm?3, respectively, both of which are among the highest values for the reported M-MSCs. Moreover, all-solid-state M-MSCs using ionogel electrolytes displayed exceptional flexibility without capacitance loss under various d...
http://hdl.handle.net/2262/96011
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In silico design of additively manufacturable composite synthetic vascular conduits and grafts with tuneable compliance
(2021)
Byrne, Oisín; Coulter, Fergal; Roche, Ellen T.; O'Cearbhaill, Eoin D.
In silico design of additively manufacturable composite synthetic vascular conduits and grafts with tuneable compliance
(2021)
Byrne, Oisín; Coulter, Fergal; Roche, Ellen T.; O'Cearbhaill, Eoin D.
Abstract:
Benchtop testing of endovascular medical devices under accurately simulated physiological conditions is a critical part of device evaluation prior to clinical assessment. Currently, glass, acrylic and silicone vascular models are predominantly used as anatomical simulator test beds for in vitro testing. However, most current models lack the ability to mimic the non-linear radial compliance of native vessels and are typically limited to being compliance-matched at a single mean pressure comparison point or not at all. Hence, a degree of caution needs to be shown when analysing results from such models under simulated physiological or pathophysiological conditions. Similarly, the clinical translation of proposed biomimetic compliance-matched vascular grafts has undoubtedly been curtailed due to performance and material limitations. Here, we propose a new design for synthetic vessels where compliance can be precisely modulated across a wide physiological pressure range by customising d...
http://hdl.handle.net/10197/12095
Displaying Results 4151 - 4165 of 4165 on page 167 of 167
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