Comparative vibrational spectroscopic study of 1,3-diacetylbenzene and 2,6-diacetylpyridine aided with density functional calculation

Vibrational Spectroscopy

Volumn 49, Issue 1, 2009, Pages 84-95

  Sett, Pinaky ^a   Chattopadhyay, Subrato ^b   Mallick, Prabal Kumar ^c  

^a Gobardanga Hindu College   (India)

^b DEPARTMENT OF MATERIALS SCIENCE   (India)

^c UNIVERSITY OF BURDWAN   (India)

Author keywords

DFT and RHF calculations; IR and Raman spectra; Vibrational wavenumbers

Indexed keywords

INFRARED SPECTROSCOPY; MOLECULAR SPECTROSCOPY; MOLECULES; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; RAMAN SCATTERING; RAMAN SPECTROSCOPY; SPECTROSCOPIC ANALYSIS; STRUCTURAL OPTIMIZATION;

BASIS SETS; COMBINATION MODES; COMPARATIVE STUDIES; DENSITY-FUNCTIONAL CALCULATIONS; DFT AND RHF CALCULATIONS; FERMI RESONANCES; FUNCTIONAL METHODS; GLOBAL MINIMUMS; INFRARED SPECTRUMS; IR AND RAMAN SPECTRA; NORMAL MODE ANALYSES; OPTIMIZED GEOMETRIES; POTENTIAL ENERGY DISTRIBUTIONS; QUANTUM CHEMICAL CALCULATIONS; SCALE FACTORS; SPECTROSCOPIC STUDIES; STRUCTURAL SYMMETRIES; STRUCTURE OPTIMIZATIONS; VIBRATIONAL WAVENUMBERS;

DENSITY FUNCTIONAL THEORY;

EID: 57649200208     PISSN: 09242031     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.vibspec.2008.05.008     Document Type: Article

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