Crystal and molecular structure of quinuclidine betaine hydrochloride studied by X-ray diffraction, DFT, FTIR, and NMR methods

Journal of Molecular Structure

Volumn 929, Issue 1-3, 2009, Pages 182-186

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

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

Author keywords

1 Azabicyclo 2.2.2 octane; DFT calculations; FTIR and NMR spectra; Hydrogen bonds; Quinuclidine betaine hydrochloride; X ray diffraction

Indexed keywords

1-AZABICYCLO[2.2.2]OCTANE; ACIDIC PROTON; B3LYP/6-31G; CARBOXYLATE GROUPS; CARBOXYMETHYL; CRYSTAL AND MOLECULAR STRUCTURE; DFT CALCULATION; DFT CALCULATIONS; FT-IR SPECTRUM; FTIR; FTIR AND NMR SPECTRA; FTIR AND NMR SPECTROSCOPY; ISOTROPIC SHIELDING; MIRROR PLANE; NMR CHEMICAL SHIFTS; ORTHORHOMBIC SPACE GROUPS; QUINUCLIDINE; QUINUCLIDINE BETAINE HYDROCHLORIDE; X-RAY STRUCTURE;

BINDING SITES; CARBOXYLATION; CRYSTAL STRUCTURE; DIFFRACTION; FOURIER TRANSFORM INFRARED SPECTROSCOPY; HYDROGEN; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS; X RAY DIFFRACTION; X RAY DIFFRACTION ANALYSIS; X RAYS;

HYDROGEN BONDS;

EID: 67349109898     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2009.04.024     Document Type: Article

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