Structure of 1-methyl-6-oxyquinolinium betaine dihydrate studied by X-ray diffraction, DFT calculations, vibrational and NMR spectra

Journal of Molecular Structure

Volumn 976, Issue 1-3, 2010, Pages 87-96

  Barczynski P ^a   Ratajczak Sitarz, M ^a   Katrusiak, A ^a   Szafran, M ^a  

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

Author keywords

1 Methyl 6 oxyquinolinium betaine; DFT calculations; Electrostatic interactions; Hydrogen bonds; Spectroscopic methods; X ray diffraction

Indexed keywords

DFT CALCULATION; DFT CALCULATIONS; DIHYDRATES; ELECTROSTATIC INTERACTIONS; FTIR; GEOMETRICAL PARAMETERS; IN-VACUUM; ISOTROPIC SHIELDING; LINEAR CORRELATION; NMR CHEMICAL SHIFTS; NMR SPECTRUM; OXYGEN ATOM; SOLVATION MODELS; SPACE GROUPS; SPECTROSCOPIC METHOD; WATER MOLECULE;

CHEMICAL SHIFT; ELECTRIC FURNACES; ELECTROSTATICS; HYDROGEN; MOLECULES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OXYGEN; SPECTROSCOPIC ANALYSIS; X RAY DIFFRACTION; X RAYS;

HYDROGEN BONDS;

EID: 77953714935     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2010.03.027     Document Type: Article

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