Journal ArticleDOI
Synthesis, characterization, single crystal X-ray and DFT analysis of disubstituted phosphorodithioates
Mandeep Kour,Sandeep Kumar,Ahmed Feddag,Savit Andotra,Abdelkader Chouaih,Vivek K. Gupta,Rajni Kant,Sushil K. Pandey +7 more
TLDR
In this article, the molecular geometries, HOMO-LUMO analysis and molecular electrostatic potential of compounds 1 and 2 were investigated by theoretical calculations using B3LYP functional with the 6-311G basis combination set in the ground state and compared with the experimental values.About:
This article is published in Journal of Molecular Structure.The article was published on 2018-04-05. It has received 7 citations till now. The article focuses on the topics: Tetrahedral molecular geometry & Triclinic crystal system.read more
Citations
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Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
TL;DR: In this paper, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
Journal ArticleDOI
Corrosion inhibition of mild steel in HCl medium by S-benzyl-O,O'-bis(2-naphthyl)dithiophosphate with ultra-long lifespan
TL;DR: In this article, the target compound of S-benzyl-O,O'-bis(2-naphthyl)dithiophosphate (SBOB) as corrosion inhibitor with ultra-long lifespan was successfully synthesized and characterized by elemental analysis, single crystal X-ray diffraction and spectroscopy involving FT-IR, 1H, 13C and 31P NMR.
Journal ArticleDOI
Synthesis, PXRD structural determination, Hirshfeld surface analysis and DFT/TD-DFT investigation of 3N-ethyl-2N’-(2-ethylphenylimino) thiazolidin-4-one
Nour El Houda Belkafouf,Fayssal Triki Baara,Angela Altomare,Rosanna Rizzi,Abdelkader Chouaih,Ayada Djafri,Fodil Hamzaoui +6 more
TL;DR: In this paper, 3N-ethyl-2N'-(2-ethylphenylimino)thiazolidin-4-one (C13H16N2OS) was synthesized and structurally studied by IR and (1H, 13C) NMR spectroscopy.
Journal ArticleDOI
DFT studies of disubstituted diphenyldithiophosphates of nickel(II): Structural and some spectral parameters
TL;DR: In this paper, three nickel disubstituted diphenyldithiophosphate complexes corresponding to [{(ArO)2PS2}2Ni] were theoretically compared to the experimentally reported spectroscopic and X-ray diffraction data.
Journal ArticleDOI
Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterization, reduced density gradient and nonlinear optical investigation on (E)-N'-(4-nitrobenzylidene)-2-(quinolin-8-yloxy) acetohydrazide monohydrate: A combined experimental and DFT approach
Oumeria Kourat,Ahmed Djafri,Nadia Benhalima,Youcef Megrouss,Nour El Houda Belkafouf,Rachida Rahmani,Jean-Claude Daran,Ayada Djafri,Abdelkader Chouaih +8 more
TL;DR: In this paper, a (E)-N'-(4-nitrobenzylidene)-2-(quinolin-8-yloxy) acetohydrazide monohydrate (NBQA) crystal was synthesized and its structural characterization was carried out by single-crystal X-ray diffraction.
References
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Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
WinGX suite for small-molecule single-crystal crystallography
TL;DR: The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and signi®cant updates to existing ones.
Journal ArticleDOI
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
TL;DR: In this article, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
Journal ArticleDOI
Completion and refinement of crystal structures with SIR92
TL;DR: In this paper, an automatic procedure for recovering a complete crystal structure after a direct phasing process is described, which consists mainly of a Fourier recycling method that can be implemented in any direct-methods package.