Structure of 2,3-dicarboxy-1-methylpyridinium monohydrate studied by X-ray diffraction, DFT calculations, FTIR, Raman and NMR spectra

Journal of Molecular Structure

Volumn 1013, Issue , 2012, Pages 1-10

  Barczynski P ^a   Ratajczak Sitarz, M ^a   Nowaczyk, Ł ^a   Katrusiak, A ^a   Dega Szafran, Z ^a   Szafran, M ^a  

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

Author keywords

2,3 Dicarboxy 1 methylpyridinium inner salt; B3LYP calculations; FTIR, Raman and NMR spectra; Hydrogen bond; X ray diffraction

Indexed keywords

B3LYP CALCULATIONS; DFT CALCULATION; FT-IR SPECTRUM; FTIR; FTIR, RAMAN AND NMR SPECTRA; GASPHASE; ISOTROPIC SHIELDING; NEIGHBORING MOLECULES; NMR CHEMICAL SHIFTS; NMR SPECTRUM; SOLVATION MODELS; SPACE GROUPS; WATER MOLECULE; WATER SOLUTIONS; WATER VIBRATION; X RAY DATA;

CARBOXYLATION; CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; DIAGNOSIS; HYDROGEN BONDS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OPTIMIZATION; X RAY DIFFRACTION;

MOLECULES;

EID: 84858329846     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2012.01.009     Document Type: Article

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