title: Conformational analysis of 2-hydroxy-2',5'-diazachalcones.
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).
authors.affiliation: Department of Pharmaceutical Chemistry and Drug Control, Faculty of Pharmacy, Charles University in Prague, Hradec Králové, Czech Republic. opletalo@faf.cuni.cz
authors.forename: V
authors.initials: V
authors.lastname: Opletalová
authors.forename: J
authors.initials: J
authors.lastname: Hartl
authors.forename: K
authors.initials: K
authors.lastname: Palát
authors.forename: A
authors.initials: A
authors.lastname: Patel
mesh_terms: D002599:Chalcone / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D015394:Molecular Structure; D013055:Spectrophotometry, Infrared
chemical_list: D002599:Chalcone