Quantum-chemical study of geometric and energy characteristics of some bases of shiff gossipol

نویسندگان
Alisher, Khaitbaev Kh. ID 1
Khamza, Toshov S. ID 2
Ikbol, Yuldashev Sh. ID 3

1 Department Chemistry of natural compounds, Faculty of Chemistry National University of Uzbekistan, Tashkent. Uzbekistan

2 Department Chemistry of natural compounds, Faculty of Chemistry National University of Uzbekistan, Tashkent. Uzbekistan

3 Department Chemistry of natural compounds, Faculty of Chemistry National University of Uzbekistan, Tashkent. Uzbekistan

doi
10.33945/SAMI/PCBR.2019.2.15
چکیده

The most important aspect of modern chemistry lies in the fact that along with instrumental (physical) methods, computer modelling plays an increasing role in it. The role of molecular modelling in chemistry is quite large, despite the obvious priority of experimental research in this field of natural science. The most significant ones are theoretical results that are impossible, extremely difficult or too expensive to be obtained by experimental means.

کلیدواژه‌ها
Gossypol, tautomeric forms, X-ray diffraction analysis, electron density, Energy characteristics, Semi empirical methods (RM1, PM6 and PM7), MOPAC2012, Transition barrier