Orientations of water molecule and hydronium ion in 1-methylquinolinium-3-carboxy chloride monohydrate studied by X-ray diffraction, DFT calculations, NMR, FTIR and Raman spectra

Journal of Molecular Structure

Volumn 918, Issue 1-3, 2009, Pages 39-54

  Barczynski P ^a   Katrusiak, A ^a   Koput, J ^a   Dega Szafran, Z ^a   Szafran, M ^a  

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

Author keywords

1 Methylquinolinium 3 carboxy chloride and its monohydrate; B3LYP 6 31G(dp) calculations; FTIR; Raman and NMR spectra; X ray diffraction

Indexed keywords

CARBOXYLATION; CHLORINE COMPOUNDS; DATA STRUCTURES; DIFFRACTION; DIMETHYL SULFOXIDE; EXPERIMENTS; FOURIER TRANSFORM INFRARED SPECTROSCOPY; HYDROGEN; ION SOURCES; IONS; NEGATIVE IONS; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; RAMAN SCATTERING; RAMAN SPECTROSCOPY; SULFUR COMPOUNDS; TUNGSTEN COMPOUNDS; X RAY ANALYSIS; X RAY DIFFRACTION; X RAY DIFFRACTION ANALYSIS; X RAYS;

1-METHYLQUINOLINIUM-3-CARBOXY CHLORIDE AND ITS MONOHYDRATE; ANHYDROUS COMPLEXES; B3LYP/6-31G(DP) CALCULATIONS; DFT CALCULATIONS; FTIR; HARMONIC FREQUENCIES; HYDRONIUM IONS; ISOTROPIC SHIELDING; LINEAR CORRELATIONS; NITROGEN ATOMS; NMR CHEMICAL SHIFTS; POSITIVELY CHARGED; RAMAN AND NMR SPECTRA; RAMAN SPECTRUMS; SOLID STATES; SOLVATION MODELS; SPACE GROUPS; STABLE COMPLEXES; UNIT CELLS; VIBRATIONAL FREQUENCIES; WATER MOLECULES;

MOLECULES;

EID: 58249135780     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2008.07.022     Document Type: Article

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