Theoretical study on Curcumin: A comparison of calculated spectroscopic properties with NMR, UV-vis and IR experimental data

Journal of Molecular Structure

Volumn 892, Issue 1-3, 2008, Pages 168-176

  Benassi, Rois ^a   Ferrari, Erika ^a   Lazzari, Sandra ^a   Spagnolo, Ferdinando ^a   Saladini, Monica ^a  

^a UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

Author keywords

Curcumin; DFT calculations; NMR; Spectroscopic properties

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL METHODS; CORRELATION METHODS; DIMETHYL SULFOXIDE; EXPERIMENTS; ISOMERS; KETONES; METHANOL; MOLECULAR MODELING; MOLECULAR ORBITALS; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OXYGEN; POPULATION STATISTICS; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; SULFUR COMPOUNDS; VACUUM;

BASIS FUNCTIONS; BINDING CHARACTERISTICS; COMPUTATIONAL ANALYSES; CONFORMATIONAL PROPERTIES; CORRELATION COEFFICIENTS; CURCUMIN; DFT CALCULATIONS; EXPERIMENTAL DATUMS; IN VACUUMS; IR SPECTRUM; ISOTROPIC SHIELDING; LINEAR CORRELATIONS; LINEAR RELATIONS; LUMO MOLECULAR ORBITALS; METAL COORDINATIONS; NEGATIVE CHARGES; NMR; NMR CHEMICAL SHIFTS; OXYGEN ATOMS; QUANTUM MECHANICALS; SPECTROSCOPIC PROPERTIES; STABLE EQUILIBRIUMS; THEORETICAL CALCULATIONS;

ORGANIC SOLVENTS;

EID: 84962449502     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2008.05.024     Document Type: Article

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