Quantum chemical studies and vibrational analysis of 4-acetyl benzonitrile, 4-formyl benzonitrile and 4-hydroxy benzonitrile - A comparative study

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 98, Issue , 2012, Pages 156-169

  Arjunan, V ^a   Carthigayan, K ^b   Periandy, S ^c   Balamurugan, K ^d   Mohan, S ^e  

^a Kanchi Mamunivar Centre for Post Graduate Studies   (India)

^b Dr BR Ambedkar Polytechnic College   (India)

^c Tagore Arts College   (India)

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

^e Hawassa University Main Campus ^*  (Ethiopia)

Author keywords

4 Actetyl benzonitrile; 4 Formyl benzonitrile; 4 Hydroxyl benzonitrile; DFT; FT Raman; FTIR

Indexed keywords

BASIS SETS; BENZONITRILES; CHEMICAL HARDNESS; COMPARATIVE STUDIES; DFT; DFT METHOD; DFT-B3LYP; FT-RAMAN; FT-RAMAN DATA; FT-RAMAN VIBRATIONAL SPECTRA; FTIR; FUNDAMENTAL MODES; FUNDAMENTAL VIBRATIONS; GRADIENT CALCULATIONS; PEAK POSITION; POINT GROUP SYMMETRY; QUANTUM CHEMICAL STUDIES; RELATIVE INTENSITY; STRUCTURAL PARAMETER; TOTAL ENERGY DISTRIBUTIONS; VIBRATIONAL ANALYSIS; VIBRATIONAL ASSIGNMENT; VIBRATIONAL WAVENUMBERS; WAVE NUMBERS;

CHEMICAL ANALYSIS; CHEMICAL COMPOUNDS; MOLECULES; QUANTUM CHEMISTRY;

AROMATIC COMPOUNDS;

BENZONITRILE; NITRILE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; ELECTRON; INFRARED SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY; THERMODYNAMICS;

ELECTRONS; MODELS, MOLECULAR; NITRILES; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; THERMODYNAMICS;

EID: 84866275840     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2012.08.053     Document Type: Article

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