Molecular structure, heteronuclear resonance assisted hydrogen bond analysis, chemical reactivity and first hyperpolarizability of a novel ethyl-4-{[(2,4-dinitrophenyl)-hydrazono]-ethyl}-3,5-dimethyl-1H-pyrrole-2- carboxylate: A combined DFT and AIM approach

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 92, Issue , 2012, Pages 295-304

  Singh, R N ^a   Kumar, Amit ^a   Tiwari, R K ^a   Rawat, Poonam ^a   Baboo, Vikas ^a   Verma, Divya ^a  

^a UNIVERSITY OF LUCKNOW   (India)

Author keywords

AIM; DFT; Ellipticity; Hydrogen bonded dimer; NLO; Reactivity descriptor

Indexed keywords

AIM; DFT; ELLIPTICITY; HYDROGEN BONDED DIMER; NLO;

AROMATIC COMPOUNDS; CARBOXYLATION; CARRIER CONCENTRATION; DIMERS; DISSOCIATION; ELECTRON DENSITY MEASUREMENT; ELECTRON ENERGY LEVELS; ELECTRONS; MASS SPECTROMETRY; NUCLEAR MAGNETIC RESONANCE; QUANTUM CHEMISTRY;

HYDROGEN BONDS;

CARBOXYLIC ACID; HYDRAZONE DERIVATIVE; NITROBENZENE DERIVATIVE; PYRROLE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; DIMERIZATION; HYDROGEN BOND; QUANTUM THEORY; SPECTROSCOPY; THERMODYNAMICS;

CARBOXYLIC ACIDS; DIMERIZATION; DINITROBENZENES; HYDRAZONES; HYDROGEN BONDING; MODELS, MOLECULAR; PYRROLES; QUANTUM THEORY; SPECTRUM ANALYSIS; THERMODYNAMICS;

EID: 84859527668     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2012.02.086     Document Type: Article

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