Structure of dimethylphenyl betaine hydrochloride studied by X-ray diffraction, DFT calculation, NMR and FTIR spectra

Journal of Molecular Structure

Volumn 1031, Issue , 2013, Pages 49-55

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

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

Author keywords

B3LYP calculations; Dimethylphenyl betaine hydrochloride; Electrostatic interactions; FTIR and NMR spectra; Hydrogen bonds; X ray diffraction

Indexed keywords

ANHARMONIC; B3LYP CALCULATIONS; B3LYP/6-311++G; DFT CALCULATION; DIMETHYLPHENYL BETAINE HYDROCHLORIDE; FT-IR SPECTRUM; FTIR AND NMR SPECTRA; GASPHASE; HARMONIC FREQUENCY; ISOTROPIC SHIELDING; NMR CHEMICAL SHIFTS; PROTONATED; SOLID COMPOUNDS; SOLVATION MODELS; SPACE GROUPS; WATER SOLUTIONS; X RAY DATA;

CHEMICAL SHIFT; CHLORINE COMPOUNDS; COULOMB INTERACTIONS; DENSITY FUNCTIONAL THEORY; HYDROGEN BONDS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OPTIMIZATION; X RAY DIFFRACTION;

FOURIER TRANSFORM INFRARED SPECTROSCOPY;

EID: 84865304507     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2012.07.030     Document Type: Article

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