NBO analysis and vibrational spectra of 2,6-bis(p-methyl benzylidene cyclohexanone) using density functional theory

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 74, Issue 2, 2009, Pages 349-356

  Padmaja, L ^a   Amalanathan, M ^a   Ravikumar, C ^a   Hubert Joe, I ^a  

^a MAR IVANIOS COLLEGE   (India)

Author keywords

DFT; Hydrogen bonding; Mulliken analysis; NBO; Vibrational spectra

Indexed keywords

ATOMIC CHARGE; B3LYP/6-31G; BENZYLIDENE; BLUE SHIFTING; C-H BOND; CHAIR CONFORMATIONS; CYCLOHEXANONES; DENSITY FUNCTIONAL THEORY METHODS; DFT; EQUILIBRIUM GEOMETRIES; HARMONIC VIBRATIONAL FREQUENCIES; HOMO-LUMO ENERGIES; HYDROGEN BONDING; HYDROGEN BONDINGS; MULLIKEN ANALYSIS; MULLIKEN POPULATION ANALYSIS; NATURAL BOND ORBITAL ANALYSIS; NBO; NBO ANALYSIS; NIR-FT RAMAN; OPTIMIZED GEOMETRIES; SPECTROSCOPIC TECHNIQUE; VIBRATIONAL ANALYSIS; WAVE NUMBERS;

BOND LENGTH; HYDROGEN; HYDROGEN BONDS; PROBABILITY DENSITY FUNCTION; SPECTROSCOPIC ANALYSIS; SULFUR COMPOUNDS; VIBRATIONAL SPECTRA;

DENSITY FUNCTIONAL THEORY;

CYCLOHEXANONE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; COMPUTER SIMULATION; HYDROGEN BOND; INFRARED SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY;

COMPUTER SIMULATION; CYCLOHEXANONES; HYDROGEN BONDING; MODELS, MOLECULAR; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN;

EID: 69249219017     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2009.06.007     Document Type: Article

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