Author
Y. Shyma Mary
Other affiliations: Bharathiar University
Bio: Y. Shyma Mary is an academic researcher from Fatima Mata National College. The author has contributed to research in topics: Chemistry & Molecule. The author has an hindex of 17, co-authored 84 publications receiving 780 citations. Previous affiliations of Y. Shyma Mary include Bharathiar University.
Papers
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TL;DR: In this paper, the synthesis and detailed spectral calculations of a new azoimidazole compound 1-[2-(2-hydroxy-3-methoxy-5-phenylazobenzaldeneamino) ethyl]-3-methyl-3H-IMI (HMAI) and its further characterisations using different quantum mechanical and molecular modelling tools were presented.
69 citations
TL;DR: The spectroscopic and computational studies of two new pyrazine compounds, employing Fourier transformed infrared and Raman spectra, nuclear magnetic resonanceSpectra, and ultraviolet absorptions are compared with the simulated computational spectra and found that they are in the agreeable range.
61 citations
TL;DR: Theoretical calculations at the B3LYP/CC-pVDZ level were used to find the IR, Raman, VCD, and various molecular properties of a terphenyl derivative as discussed by the authors.
51 citations
TL;DR: First order hyperpolarizability of piroxicam is higher than that of isoxicam and tenoxicam, and Prediction of Activity Spectra gives activities, anti-inflammatory, CYP2C9 substrate and gout treatment.
47 citations
TL;DR: In this paper, a new thiourea derivative 1-(4-chloro-3-nitrophenyl)-3-(3,4-dichlorophenyl)thiouera (CNDCT) was compared and the vibrational modes were assigned to proper vibrations followed by potential energy distribution study.
45 citations
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Journal Article•
28,685 citations
01 Feb 1995
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.
Abstract: : The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg
1,652 citations
TL;DR: In this paper, several computational techniques are used to obtain information about reactive properties of two pyrazole derivatives, CPMHP-I and CFHMP-II, including density functional theory (DFT) calculations, molecular dynamics simulations and molecular docking.
114 citations
TL;DR: In this article, a new crystal, (E)-N’-(4-(dimethylamino)benzylidene)-5-methyl-1H-pyrazole-3-carbohydrazide (3) has been synthesized and characterized by FT-IR, NMR, ESI-MS and single crystal X-ray diffraction (XRD).
106 citations
TL;DR: In this paper, a review of analytical methods dedicated to solid drug forms is presented, including diffraction, spectroscopic, thermal and also pharmaceutical characterization methods, which can be used to monitor and investigate physical processes, involved in the drug development, in situ and in real time.
97 citations