Ab initio HF and DFT simulations, FT-IR and FT-Raman vibrational analysis of α-chlorotoluene

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 77, Issue 1, 2010, Pages 150-159

  Nagabalasubramanian, P B ^a   Periandy, S ^b   Mohan, S ^c  

^a Arignar Anna Government Arts and Science College   (India)

^b Tagore Arts College   (India)

^c PRIST UNIVERSITY   (India)

Author keywords

Chlorotoluene; Ab initio; B3LYP; FT IR; FT Raman; HF; Vibrational analysis

Indexed keywords

AB - INITIO HARTREE-FOCK; AB INITIO; ATOMIC CHARGE; B3LYP METHOD; BASIS SETS; DENSITY FUNCTIONALS; FT-RAMAN; FT-RAMAN VIBRATIONAL SPECTRA; FTIR AND FT-RAMAN SPECTRA; FUNDAMENTAL BANDS; HF AND DFT; INFRARED AND RAMAN SPECTRA; MOLECULAR GEOMETRIES; NORMAL MODES; PEAK POSITION; RELATIVE INTENSITY; ROTATIONAL CONSTANTS; SCALING PROCEDURES; SOLID-PHASE; SPECTRAL ANALYSIS; THERMODYNAMIC PARAMETER; TITLE COMPOUNDS; VIBRATIONAL ANALYSIS; VIBRATIONAL FREQUENCIES; VIBRATIONAL WAVENUMBERS; WAVE NUMBERS;

INFRARED SPECTROSCOPY; RAMAN SCATTERING; RAMAN SPECTROSCOPY; SPECTRUM ANALYSIS; SPECTRUM ANALYZERS;

QUANTUM CHEMISTRY;

BENZYL CHLORIDE; BENZYL DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; INFRARED SPECTROSCOPY; RAMAN SPECTROMETRY; THERMODYNAMICS; VIBRATION;

BENZYL COMPOUNDS; COMPUTER SIMULATION; MODELS, CHEMICAL; MOLECULAR CONFORMATION; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; THERMODYNAMICS; VIBRATION;

EID: 77955309200     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2010.04.043     Document Type: Article

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