DFT simulations and vibrational analysis of FTIR and FT-Raman spectra of 2-amino-4-methyl benzonitrile

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 96, Issue , 2012, Pages 480-484

  Dheivamalar, S ^a   Silambarasan, V ^b  

^a Government Arts College for Women (Autonomous)   (India)

^b UNIVERSITY OF MADRAS   (India)

Author keywords

2 amino 4 methyl benzonitrile; DFT calculations; FT Raman; FTIR; Vibrational spectra

Indexed keywords

AB INITIO METHOD; B3LYP/6-31G; BENZONITRILES; CONDENSED STATE; DENSITY FUNCTIONALS; DFT CALCULATION; FT-RAMAN; FTIR; FTIR AND FT-RAMAN SPECTRA; HARTREE-FOCK; HF/6-31G; INFRARED AND RAMAN SPECTRA; NORMAL COORDINATE ANALYSIS; QUANTUM CHEMICAL CALCULATIONS; TITLE COMPOUNDS; VIBRATIONAL ANALYSIS;

AROMATIC POLYMERS; CALCULATIONS; FOURIER TRANSFORM INFRARED SPECTROSCOPY; QUANTUM CHEMISTRY; RAMAN SCATTERING; VIBRATIONAL SPECTRA;

DENSITY FUNCTIONAL THEORY;

ANILINE DERIVATIVE; BENZONITRILE; NITRILE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; INFRARED SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY; VIBRATION;

ANILINE COMPOUNDS; COMPUTER SIMULATION; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NITRILES; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; VIBRATION;

EID: 84865411094     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2012.05.008     Document Type: Article

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