Vibrational spectra and potential energy distributions for 1-benzyl-1H-imidazole by normal coordinate analysis

Journal of Raman Spectroscopy

Volumn 40, Issue 5, 2009, Pages 537-545

  James, C ^a,b   Ravikumar, C ^a   Jayakumar, V S ^a   Joe, I Hubert ^a  

^a MAR IVANIOS COLLEGE   (India)

^b SCOTT CHRISTIAN COLLEGE AUTONOMOUS   (India)

Author keywords

DFT calculation; HOMA index; NBO analysis; Normal coordinate analysis; PES scan; Vibrational spectra

Indexed keywords

AROMATIZATION; DENSITY FUNCTIONAL THEORY; HYDROGEN BONDS; MOLECULES; OSCILLATORS (MECHANICAL); POTENTIAL ENERGY; QUANTUM CHEMISTRY; QUANTUM THEORY; VIBRATIONS (MECHANICAL);

1H-IMIDAZOLE; AROMATICITIES; AROMATICITY INDICES; DENSITY-FUNCTIONAL THEORY CALCULATIONS; HARMONIC OSCILLATOR MODEL OF AROMATICITY INDEX; HARMONIC OSCILLATORS MODEL OF AROMATICITY; NATURAL BOND ORBITAL ANALYSIS; NORMAL COORDINATE ANALYSIS; POTENTIAL ENERGY SURFACE SCAN; POTENTIAL-ENERGY SURFACES;

VIBRATIONAL SPECTRA;

EID: 67649382237     PISSN: 03770486     EISSN: 10974555     Source Type: Journal    
DOI: 10.1002/jrs.2160     Document Type: Article

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