A combined experimental and quantum chemical (DFT and AIM) study on molecular structure, spectroscopic properties, NBO and multiple interaction analysis in a novel ethyl 4-[2-(carbamoyl)hydrazinylidene]-3,5-dimethyl-1H- pyrrole-2-carboxylate and its dimer

Journal of Molecular Structure

Volumn 1035, Issue , 2013, Pages 427-440

  Singh, R N ^a   Kumar, Amit ^a   Tiwari, R K ^a   Rawat, Poonam ^a   Gupta, V P ^a  

^a UNIVERSITY OF LUCKNOW   (India)

Author keywords

AIM calculation; Global electronic descriptor; Hydrogen bonded dimer; Multiple interaction; NBO analysis; TD DFT

Indexed keywords

DESCRIPTORS; HYDROGEN-BONDED DIMERS; MULTIPLE INTERACTIONS; NBO ANALYSIS; TD-DFT;

AROMATIC COMPOUNDS; BINDING ENERGY; CARBOXYLATION; DENSITY FUNCTIONAL THEORY; HYDROGEN BONDS; MASS SPECTROMETRY; MOLECULES; QUANTUM CHEMISTRY; SPECTROSCOPIC ANALYSIS;

DIMERS;

EID: 84871570467     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2012.11.059     Document Type: Article

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