Synthesis, molecular structure and spectral analysis of ethyl 4-formyl-3,5-dimethyl-1H-pyrrole-2-carboxylate thiosemicarbazone: A combined DFT and AIM approach

Journal of Molecular Structure

Volumn 1016, Issue , 2012, Pages 97-108

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

^a UNIVERSITY OF LUCKNOW   (India)

Author keywords

AIM; Density functional theory; Ellipticity; Hydrogen bonded dimer; Reactivity descriptor; Vibrational spectrum

Indexed keywords

AIM; ATOMS IN MOLECULES; BASIS SETS; BOND CRITICAL POINTS; DESCRIPTORS; DFT LEVELS; ELECTRON ENERGIES; ELECTRONIC TRANSITION; ELLIPTICITY; GAUGE-INCLUDING ATOMIC ORBITALS; HYDROGEN-BONDED DIMERS; INTERMOLECULAR HYDROGEN BONDS; KINETIC ELECTRONS; LAPLACIANS; LOCAL REACTIVITY DESCRIPTORS; MOLECULAR HYDROGEN; NMR CHEMICAL SHIFTS; QUANTUM CHEMICAL CALCULATIONS; REACTIVE SITE; RESONANCE-ASSISTED HYDROGEN BONDS; ROOM TEMPERATURE; THERMODYNAMIC PARAMETER; THIOSEMICARBAZONES; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TOPOLOGICAL PARAMETERS; UV-VISIBLE; WAVE NUMBERS;

AROMATIC COMPOUNDS; CARBOXYLATION; CARRIER CONCENTRATION; CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTRON DENSITY MEASUREMENT; ELECTRON ENERGY LEVELS; ELECTRONS; HYDROGEN BONDS; MASS SPECTROMETRY; MOLECULES; QUANTUM CHEMISTRY; SPECTRUM ANALYSIS; SYNTHESIS (CHEMICAL); VIBRATIONAL SPECTRA;

DIMERS;

EID: 84860524268     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2012.02.033     Document Type: Article

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