Hydrogen bonds and conformational analysis of bis(1-methylisonicotinate) hydrochloride monohydrate by X-ray diffraction, vibrational spectra and B3LYP calculations

Journal of Molecular Structure

Volumn 794, Issue 1-3, 2006, Pages 46-53

  Szafran, M ^a   Katrusiak, A ^a   Dega Szafran, Z ^a  

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

Author keywords

1 Methylisonicotinate betaine; Conformation; DFT calculations; Electrostatic interactions; FTIR and Raman spectra; Hydrogen bond; X ray diffraction

Indexed keywords

CONFORMATIONS; CRYSTAL STRUCTURE; ELECTROSTATICS; FOURIER TRANSFORM INFRARED SPECTROSCOPY; HYDROGEN BONDS; RAMAN SCATTERING; X RAY DIFFRACTION;

1-METHYLISONICOTINATE BETAINE; DFT CALCULATIONS; ELECTROSTATIC INTERACTIONS; HOMOCONJUGATED CATION; WATER MOLECULES;

ORGANIC CHEMICALS;

EID: 33746791932     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2006.01.033     Document Type: Article

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