Analysis of vibrational spectra of l-alanylglycine based on density functional theory calculations

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 71, Issue 1, 2008, Pages 252-262

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

^a MAR IVANIOS COLLEGE   (India)

^b SCOTT CHRISTIAN COLLEGE AUTONOMOUS   (India)

Author keywords

DFT; NBO analysis; Normal coordinate analysis; PED; PES scan

Indexed keywords

AMINES; MOLECULAR SPECTROSCOPY; MOLECULAR VIBRATIONS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; VIBRATIONAL SPECTRA;

AB INITIO CALCULATIONS; B3LYP DENSITY FUNCTIONAL; BASIS SETS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT; EQUILIBRIUM GEOMETRIES; EXPERIMENTAL DATA; FT-RAMAN; HARMONIC VIBRATIONAL FREQUENCIES; IR SPECTRUM; MOLECULAR GEOMETRIES; NBO ANALYSIS; NORMAL COORDINATE ANALYSES; NORMAL COORDINATE ANALYSIS; OPTIMIZED GEOMETRIES; PED; PES SCAN; PLANARITY; POTENTIAL-ENERGY SURFACE; QUANTUM MECHANICAL FORCE; RED SHIFTING;

DENSITY FUNCTIONAL THEORY;

ALANYLGLYCINE; CARBOXYLIC ACID; DIPEPTIDE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; CONFORMATION; DIMERIZATION; ELECTRON; HYDROGEN BOND; INFRARED SPECTROSCOPY; METHODOLOGY; NORMAL DISTRIBUTION; RAMAN SPECTROMETRY; SPECTROPHOTOMETRY; VIBRATION;

CARBOXYLIC ACIDS; DIMERIZATION; DIPEPTIDES; ELECTRONS; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NORMAL DISTRIBUTION; SOFTWARE; SPECTROPHOTOMETRY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; VIBRATION;

EID: 49849105091     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2007.12.019     Document Type: Article

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