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Conformational analysis of 2-hydroxy-2',5'-diazachalcones
V Opletalová1, J Hartl, K Palát
1Department of Pharmaceutical Chemistry and Drug Control, Faculty of Pharmacy, Charles University in Prague, Hradec Králové, Czech Republic. opletalo@faf.cuni.cz
Journal of Pharmaceutical and Biomedical Analysis
|July 18, 2000
Abstract:
Spatial arrangement of 2-hydroxy-2',5'-diazachalcones was studied by means of infrared and NMR spectral data and molecular models calculations. The models were calculated in vacuum using semi-empirical AM1 method (software HyperChem 5.1). The initial geometries of the molecules were built by means of standard parameters and then optimized by Polak-Ribiere geometrical optimization. It was found that (E)-s-cis-conformers with synperiplanar arrangement of C-alpha and C-6 have the lowest heats of formation (standard heat of formation).