Simulation of IR and Raman spectra based on scaled DFT force fields: A case study of 2-(methylthio)benzonitrile, with emphasis on band assignment

Journal of Molecular Structure

Volumn 702, Issue 1-3, 2004, Pages 9-21

  Krishnakumar, V ^a   Keresztury, Gábor ^b   Sundius, Tom ^c   Ramasamy, R ^d  

^a NEHRU MEMORIAL COLLEGE   (India)

^b CHEMICAL RESEARCH CENTER   (Hungary)

^c UNIVERSITY OF HELSINKI   (Finland)

^d SASTRA UNIVERSITY   (India)

Author keywords

DFT calculations; IR and Raman intensities; IR linear dichroism; SQM force field; Vibrational assignment; Vibrational spectra

Indexed keywords

2 (METHYLTHIO)BENZONITRILE; BENZONITRILE; SULFUR; UNCLASSIFIED DRUG;

ACCURACY; ARTICLE; CALCULATION; CHEMICAL MODIFICATION; DENSITY FUNCTIONAL THEORY; ELIMINATION REACTION; ERROR; FORCE; FOURIER TRANSFORMATION; GAS CHROMATOGRAPHY; INFRARED RADIATION; LINEAR DICHROISM; LIQUID CRYSTAL; POLARIZATION; QUANTUM MECHANICS; RAMAN SPECTROMETRY; RECORDING; SIMULATION; SOLID; STANDARD; VAPOR; VIBRATION;

EID: 3242673362     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2004.06.004     Document Type: Article

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