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-α and C-6 have the lowest heats of formation (ΔHf°).
|Number of pages||5|
|Journal||Journal of Pharmaceutical and Biomedical Analysis|
|Publication status||Published - 1 Aug 2000|
- infrared spectra
- NMR spectra
- molecular models
- conformational analysis