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General adsorption model for H2S, H2Se, H2Te, NH3, PH3, AsH3 and SbH3 on the V2O5(0 0 1) surface including the van der Waals interaction
(Elsevier Science, 2019-04)
Density functional theory, including the van der Waals interaction, has been used to study the interaction between some small molecules with lone pairs and the V2O5(0 0 1) surface. Results reveal that the naked vanadium ...
Halogen bonding: the role of the polarizability of the electron-pair donor
(Royal Society of Chemistry, 2016-02)
The nature of F-Br⋯X-R interactions (with X = F, Cl, Br, I and R = -H, -F) has been investigated through theoretical calculation of molecular potential electrostatic (MEP), molecular polarizability, atoms in molecules (AIM) ...
Study of the influence of stereoelectronic interactions on the vibrational frequencies of a series of peroxy fluorocarbooxygenated compounds
(Elsevier Science, 2010-08)
Stereoelectronic effects were investigated in a series of peroxy fluorocarbooxygenated compounds, using experimental infrared data, theoretical calculations and NBO analysis. The influence of inductive, anomeric and mesomeric ...
Revealing new non-covalent interactions in polymorphs and hydrates of Acyclovir: Hirshfeld surface analysis, NCI plots and energetic calculations
(Elsevier, 2021-03)
An exhaustive evaluation of intermolecular interactions in the four known stable Forms of Acyclovir (ACV), namely, two polymorphs (Forms I and II) and two hydrates (Forms V and VI), is presented completing the descriptions ...
Intermolecular interactions in antipyrine-like derivatives 2-halo-: N -(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1 H -pyrazol-4-yl)benzamides: X-ray structure, Hirshfeld surface analysis and DFT calculations
(Royal Society of Chemistry, 2020-12)
The synthesis, X-ray structure characterization, Hirshfeld surface analysis and DFT calculations of two new antipyrine derivatives are reported herein. Particularly, 2-bromo-N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H- ...
Role of fluorine-fluorine and weak intermolecular interactions in the supramolecular network of a new trifluoromethyl-1,5-benzodiazepine: Crystal structure, Hirshfeld surface analysis and theoretical study
(Elsevier Science SA, 2021-02)
A new trifluoromethyl-1,5-benzodiazepine (BDZP) was synthesized from 2-trifluoromethyl chromone and ophenylendiamine in ethanol. The X-ray crystal structure determination of BDZP shows that the compound exists in the solid ...
Ibuprofen-thiadiazole hybrid compounds: Synthesis, vibrational analysis and molecular structure of 5-(1-(4-isobutylphenyl)ethyl)-1,3,4-thiadiazol-2-amine hydrochloride
(Elsevier Science, 2019-03)
The ibuprofen derivative 5-(1-(4-isobutylphenyl)ethyl)-1,3,4-thiadiazol-2-amine hydrochloride is prepared by via cyclization of ibuprofen with thiosemicarbazide in the presence of POCl3. The compound has been characterized ...
Structure and UV-induced photochemistry of 2-furaldehyde dimethylhydrazone isolated in rare gas matrices
(Pergamon-Elsevier Science Ltd, 2012-11)
In this work, a combined matrix isolation FTIR and theoretical DFT(B3LYP)/6-311++G(d,p) study of 2-furaldehyde dimethylhydrazone (2FDH) was performed. According to calculations, two E and two Z conformers exist, the E forms ...
A new insight into non-covalent interactions in 1,4-disubstituted 1H-1,2,3-triazole: synthesis, X-ray structure, DFT calculations, in vitro lipoxygenase Inhibition (LOX) and in silico studies
(Elsevier Science, 2021-07)
Present work deals with the synthesis, characterization, structural properties and in silico studies of ethyl 6-(4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl)pyridine-3-carboxylate (1). The synthesized derivative was ...
The sign and magnitude of2hJ(F,F) and1hJ(F,H) in FH⋯FH. A CLOPPA analysis of their distance dependence
(American Chemical Society, 2006-10)
The sign change of the intermolecular 2hJ(F,F) coupling in the (HF)2 dimer as a function of the F-F distance is discussed by means of the CLOPPA method. It is found that it is due to the competition of positive and negative ...