FT-IR and FT-Raman spectra, thermo dynamical behavior, HOMO and LUMO, UV, NLO properties, computed frequency estimation analysis and electronic structure calculations on α-bromotoluene

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 97, Issue , 2012, Pages 411-422

  Govindarajan, M ^a   Periandy, S ^b   Carthigayen, K ^c,d  

^a MGGA College   (India)

^b Tagore Arts College   (India)

^c BHARATHIAR UNIVERSITY   (India)

^d Dr BR Ambedkar Polytechnic College   (India)

Author keywords

Bromotoluene; DFT; HOMO; Infrared; LUMO; Raman

Indexed keywords

BASIS SETS; BROMINE ATOMS; DENSITY FUNCTIONAL THEORY METHODS; DFT; DYNAMICAL BEHAVIORS; ELECTRONIC STRUCTURE CALCULATIONS; EXPERIMENTAL VALUES; FORCE FIELD CALCULATIONS; FTIR AND FT-RAMAN SPECTRA; HARTEE-FOCK; HOMO; LUMO; LUMO ENERGY; METHYL GROUP; NLO PROPERTIES; NORMAL COORDINATE; NORMAL MODES OF VIBRATION; POTENTIAL ENERGY DISTRIBUTION; RAMAN; RAMAN AND INFRARED SPECTROSCOPY; SIMULATED SPECTRA; STRUCTURE OPTIMIZATION; TITLE COMPOUNDS; VIBRATIONAL ASSIGNMENT; VIBRATIONAL BANDS; WAVE NUMBERS;

BENZENE; BROMINE; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; FUNCTIONAL GROUPS; INFRARED RADIATION; INFRARED SPECTROSCOPY; SPECTRUM ANALYSIS; STRUCTURAL OPTIMIZATION;

MOLECULES;

ALPHA BROMOTOLUENE; ALPHA-BROMOTOLUENE; DRUG DERIVATIVE; TOLUENE;

ABSORPTION; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ELECTRON; ENTROPY; INFRARED SPECTROSCOPY; LIGHT RELATED PHENOMENA; NONLINEAR SYSTEM; RAMAN SPECTROMETRY; STATIC ELECTRICITY; ULTRAVIOLET SPECTROPHOTOMETRY; VIBRATION;

ABSORPTION; ELECTRONS; ENTROPY; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NONLINEAR DYNAMICS; OPTICAL PHENOMENA; SPECTROPHOTOMETRY, ULTRAVIOLET; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; STATIC ELECTRICITY; TOLUENE; VIBRATION;

EID: 84865297197     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2012.06.028     Document Type: Article

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