DABCO mono-betaine hydrate studied by X-ray diffraction, DFT calculations and spectroscopic methods

Journal of Molecular Structure

Volumn 933, Issue 1-3, 2009, Pages 46-52

  Barczynski P ^a   Dega Szafran, Z ^a   Katrusiak, A ^a   Perdoch, W ^a   Szafran, M ^a  

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

Author keywords

1.4 Diazabicyclo 2.2.2 octane; Betaines; DFT calculations; O H O and O H N hydrogen bonds; Spectroscopic methods; X ray diffraction

Indexed keywords

1.4-DIAZABICYCLO[2.2.2]OCTANE; ABSORPTION BAND; B3LYP/6-31G; BETAINES; CARBOXYMETHYL; DFT CALCULATION; DFT CALCULATIONS; FT-IR SPECTRUM; ISOTROPIC SHIELDING; LINEAR CHAIN; MIRROR PLANE; ORTHORHOMBIC SPACE GROUPS; RESONANCE SIGNALS; SPECTROSCOPIC METHOD; SPECTROSCOPIC METHODS; TITLE COMPOUNDS; WATER MOLECULE;

ABSORPTION SPECTROSCOPY; BINDING SITES; DIFFRACTION; FOURIER TRANSFORM INFRARED SPECTROSCOPY; GEOMETRICAL OPTICS; HYDRATES; HYDROGEN; MOLECULES; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS; X RAY DIFFRACTION; X RAY DIFFRACTION ANALYSIS;

HYDROGEN BONDS;

EID: 67949100370     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2009.05.050     Document Type: Article

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