Vibrational analysis of boldine hydrochloride using QM/MM approach

Spectroscopy

Volumn 24, Issue 5, 2010, Pages 483-499

  Misra, Neeraj ^a   Siddiqui, Shamoon Ahmad ^b   Srivastava, Ruby ^a   Pandey, Anoop Kumar ^a   Jain, Sudha ^a  

^a UNIVERSITY OF LUCKNOW   (India)

^b INDIAN INSTITUTE OF SCIENCE   (India)

Author keywords

boldine hydrochloride; FT IR spectra; QM MM method; vibrational spectra

Indexed keywords

AB INITIO METHOD; B3LYP/6-31G; BOLDINE; EQUILIBRIUM GEOMETRIES; EXPERIMENTAL VALUES; FT-IR SPECTRUM; HARMONIC VIBRATIONAL FREQUENCIES; INFRARED INTENSITY; INFRARED SPECTRUM; QM/MM METHOD; RAPID METHOD; SOLID-PHASE; UNIVERSAL FORCE FIELDS; VIBRATIONAL ANALYSIS; WAVE NUMBERS;

SPECTROSCOPY;

VIBRATIONAL SPECTRA;

BOLDINE; METHYL GROUP;

AB INITIO CALCULATION; ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; GEOMETRY; INFRARED SPECTROSCOPY; MOLECULAR INTERACTION;

EID: 78650499439     PISSN: 07124813     EISSN: None     Source Type: Journal    
DOI: 10.3233/SPE-2010-0463     Document Type: Article

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