Structure of 4-(trimethylammonium)benzoate hydrate studied by X-ray diffraction, DFT calculations, NMR and FTIR spectra

Journal of Molecular Structure

Volumn 1005, Issue 1-3, 2011, Pages 144-151

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

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

Author keywords

4 (Trimethylammonium)benzoate; B3LYP 6 311++G(dp) calculations; Electrostatic interactions; FTIR and NMR spectra; Hydrogen bonds; X ray diffraction

Indexed keywords

4-(TRIMETHYLAMMONIUM)BENZOATE; B3LYP/6-311++G(DP) CALCULATIONS; DFT CALCULATION; DIMER STRUCTURE; FT-IR SPECTRUM; FTIR; FTIR AND NMR SPECTRA; IR SPECTRUM; ISOTROPIC SHIELDING; NMR SPECTRUM; OPTIMIZED STRUCTURES; SOLID COMPOUNDS; SPACE GROUPS; SPECTROSCOPIC TECHNIQUE; WATER MOLECULE;

DIFFRACTION; DIMERS; ELECTROSTATICS; HYDRATES; HYDRATION; HYDROGEN; HYDROGEN BONDS; MOLECULES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; X RAY DIFFRACTION;

NUCLEAR MAGNETIC RESONANCE;

EID: 80755133524     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2011.08.041     Document Type: Article

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