Modeling the weak hydrogen bonding of pyrrole and dichloromethane through Raman and DFT study

Journal of Molecular Modeling

Volumn 18, Issue 8, 2012, Pages 3541-3552

  Singh, Dheeraj Kumar ^a   Asthana, Birendra Pratap ^a   Srivastava, Sunil Kumar ^b  

^a BANARAS HINDU UNIVERSITY   (India)

^b GURU GHASIDAS UNIVERSITY   (India)

Author keywords

Binary mixture (C4H5N + CH2CL 2); Intermolecular interaction; Quantum chemical calculations; Raman study

Indexed keywords

DICHLOROMETHANE; PYRROLE;

ARTICLE; ATOM; CALCULATION; DENSITY FUNCTIONAL THEORY; DILUTION; GEOMETRY; HYDROGEN BOND; MOLECULAR INTERACTION; PRIORITY JOURNAL; QUANTUM CHEMISTRY; RAMAN SPECTROMETRY; SOLVATION; VIBRATION;

ALGORITHMS; COMPUTER SIMULATION; HYDROGEN BONDING; METHYLENE CHLORIDE; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PYRROLES; QUANTUM THEORY; SOLVENTS; SPECTRUM ANALYSIS, RAMAN;

EID: 84864652791     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1355-x     Document Type: Article

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