Buscar
Mostrando ítems 51-60 de 1219
Effect of cation-anion interactions on the structural and vibrational properties of 1-buthyl-3-methyl imidazolium nitrate ionic liquid
(Elsevier Science, 2018-07)
The cation-anion interactions present in the 1-butyl-3-methylimidazolium nitrate ionic liquid [BMIm][NO3] were studied by using density functional theory (DFT) calculations and the experimental FT-Raman spectrum in liquid ...
Evaluation and synthesis of AZT prodrugs with optimized chemical stabilities: Experimental and theoretical analyses
(Royal Society of Chemistry, 2016-01)
The design of prodrugs of nucleoside reverse transcriptase inhibitors (NRTIs) constitutes a promising strategy to overcome several suboptimal pharmacotherapeutic properties of these kinds of drugs, among which zidovudine ...
Theoretical kinetic study of the unimolecular decomposition of 2-bromopropene
(Elsevier Science, 2014-06)
The kinetics of the gas phase thermal decomposition of 2-bromopropene at 600–1400 K has been studied by using the unimolecular rate theory combined with different formulations of the density functional theory and high level ...
Conformational and structural analysis of 2-allyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide as probed by matrix-isolation spectroscopy and quantum chemical calculations
(Elsevier Science, 2009-02)
2-Allyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide (ABIOD) has been studied by matrix-isolation infrared spectroscopy and quantum chemical calculations. A conformational search on the B3LYP/6-311++G(3df,3pd) potential energy ...
Gate voltage enhances the thermoelectric transport of quantum dots in graphene nanoribbons
(ElsevierPEBR, 2023-05-29)
Chemically derived graphene nanoribbons and quantum dots are unique nanostructures that offer more possibilities than 2D and 3D systems to tune their electronic properties due to the enhanced quantum confinement effects. ...
Methoxycarbonyl trifluoromethyl disulfide, CH3OC(O)SSCF 3: Synthesis, structure and conformational properties
(Royal Society of Chemistry, 2010-04-09)
Pure methoxycarbonyl trifluoromethyl disulfide, CH3OC(O) SSCF3, has been prepared quantitatively by the reaction of CH 3OC(O)SCl and Hg(SCF3)2. The conformational properties of the novel molecule have been studied by ...
Vibrational spectra and theoretical calculations of cis- and trans- 2-thioxohexahydroquinazolin-4(1H)-one towards the interpretation of its thermal reactivity
(Royal Society of chemistry, 2015-04)
FT-Raman and FT-IR spectra of solid cis- and trans- 2-thioxohexahydroquinazolin -4(1H) -one are reported from 4000 to 200 cm-1. The molecular geometry, Wiberg Index, NBO analysis and vibrational wavenumbers in ...
Computational and experimental approaches for chitosan-based nano PECs design: Insights on a deeper comprehension of nanostructure formation
(2021-02-15)
Nanostructured polyelectrolyte complexes (nano PECs) based on biopolymers are an important technological strategy to target drugs to the action and/or absorption site in a more effective way. In this work, computational ...