Vibrational spectroscopy and density functional theory analysis of 3-O-caffeoylquinic acid

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 104, Issue , 2013, Pages 358-367

  Mishra, Soni ^a   Tandon, Poonam ^b   Eravuchira, Pinkie J ^c   El Abassy, Rasha M ^d   Materny, Arnulf ^d  

^a INDIAN INSTITUTE OF SCIENCE   (India)

^b UNIVERSITY OF LUCKNOW   (India)

^c UNIVERSITAT ROVIRA I VIRGILI   (Spain)

^d JACOBS UNIVERSITY BREMEN   (Germany)

Author keywords

Chlorogenic acid; DFT; NBO; Raman spectroscopy; Vibrational analysis

Indexed keywords

BASIS SETS; CHLOROGENIC ACIDS; DELOCALIZATIONS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT; DFT CALCULATION; ELECTROSTATIC POTENTIALS; INTRA-MOLECULAR BONDING; ISODENSITY SURFACE; LUMO ENERGY; NATURAL BOND ORBITAL ANALYSIS; NBO; PHENOLIC COMPOUNDS; UNPAIRED ELECTRONS; VIBRATIONAL ANALYSIS;

CHARGE TRANSFER; CHEMICAL BONDS; ELECTRONIC PROPERTIES; MOLECULES; PHENOLS; RAMAN SPECTROSCOPY;

DENSITY FUNCTIONAL THEORY;

CHLOROGENIC ACID;

ABSORPTION; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ISOMERISM; KINETICS; QUANTUM THEORY; RAMAN SPECTROMETRY; STATIC ELECTRICITY; THERMODYNAMICS; VIBRATION;

ABSORPTION; CHLOROGENIC ACID; ISOMERISM; KINETICS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; SPECTRUM ANALYSIS, RAMAN; STATIC ELECTRICITY; THERMODYNAMICS; VIBRATION;

EID: 84871438488     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2012.11.082     Document Type: Article

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