Journal ArticleDOI
Vibrational spectra of monothiocarbamates-II. IR and Raman spectra, vibrational assignment, conformational analysis and ab initio calculations of S-methyl-N, N-dimethylthiocarbamate
TLDR
In this article, a vibrational assignment for the -d0 molecule is facilitated by the availability of spectral data for five different isotopomers, including S-methyl-N, N-dimefhylthiocarbamate, (CH3)2NC(O)SCH3, and its isotopomer, S-d3, n-d6 and N -d9, for the gas and liquid.About:
This article is published in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.The article was published on 1993-11-01. It has received 839 citations till now. The article focuses on the topics: Ab initio & Ab initio quantum chemistry methods.read more
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Structural conformation and vibrational spectroscopic studies of 2,6-bis(p-N,N-dimethyl benzylidene)cyclohexanone using density functional theory
TL;DR: In this article, the structure optimization and vibrational wavenumber calculations based on the density functional theory (DFT) using the standard B3LYP/6-31G* basis set were performed for the 2,6-bis cyclohexanone.
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Charge transfer interactions and nonlinear optical properties of push–pull chromophore benzaldehyde phenylhydrazone: A vibrational approach
TL;DR: In this paper, the FFT Raman and IR spectra of the benzaldehyde phenylhydrazone (BPH) were analyzed with the help of B3LYP density functional theory.
Journal ArticleDOI
Spectroscopic analysis and DFT calculations of a food additive Carmoisine
TL;DR: Intramolecular charge transfer responsible for the optical nonlinearity of the dye molecule has been discussed theoretically and experimentally and the first hyperpolarizability of the molecule is calculated.
Journal ArticleDOI
The spectroscopic (FT-IR, FT-IR gas phase, FT-Raman and UV) and NBO analysis of 4-Hydroxypiperidine by density functional method.
S. Sebastian,N. Sundaraganesan +1 more
TL;DR: The results show that charge in electron density (ED) in the sigma* antibonding orbitals and E (2) energies confirms the occurrence of ICT (Intra-molecular Charge Transfer) within the molecule.
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Simulation of IR and Raman spectra based on scaled DFT force fields: a case study of 2-(methylthio)benzonitrile, with emphasis on band assignment
TL;DR: In this article, the authors performed normal coordinate analysis with the DFT force field corrected by a recommended set of scaling factors yielding fairly good agreement between observed and calculated frequencies, especially with the higher level basis set.
References
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Journal ArticleDOI
Ab initio vibrational Raman and Raman optical activity spectra
TL;DR: In this paper, an ab initio method for vibrational Raman optical activity (VROA) spectral predictions is presented, and further developments that are desired for routine VROA predictions are pointed out.
Journal ArticleDOI
Variable Temperature Sample Holder for Raman Spectroscopy
Foil A. Miller,Brian M. Harney +1 more
TL;DR: In this article, a sample holder for laser Raman spectroscopy of liquids and powders at any temperature between −196° and +200°C was described, which was designed for the Spex Ramalog system, which uses 90° viewing.
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Classical and modern procedures for calculating PR separations of symmetrical and asymmetrical top molecules
Journal ArticleDOI
Conformations of the Ester Group
Michinori Oki,Hiroshi Nakanishi +1 more
TL;DR: In some esters of formic acid which carry bulky alkyl groups (e.g., t-butyl formate, 1,1-diethylpropyl formates, and triphenylmethyl formate), the presence of s-cis conformer has been confirmed by various spectroscopic techniques as mentioned in this paper.
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Prediction of vibrational spectra by the CNDO/2 force method: Part III. In-plane vibrations of benzene
Géza Fogarasi,Péter Pulay +1 more
TL;DR: In this article, the CNDO/2 force method is applied to the study of the in-plane force field of benzene and the force field obtained seems reliable enough even to allow critical judgement of the experimental results.