THE POSSIBILITY OF USING QUANTUM-CHEMICAL CALCULATIONS IN THE EVALUATION OF INHIBITOR EFFICIENCY
Authors:
Type:
Article
Pages:
from 44
to 48
Status:
Published
Received:
05.12.2019
Accepted:
11.12.2019
Published:
11.12.2019
Language:
Russian
Keywords:
guantum-chemical calculation, heteroatomic compounds, electronic density, electron-donor properties of alternates, quantum-chemical descriptors
Abstract (English):
The article provides a brief review of the literature on modern methods of quantum-chemical calculations of organic molecules. The parameters of the chemical structure (electronic density on the heteroatom, length of bonds in the molecule, area of the surface covered by the radical), most suitable for comparison with the inhibitor inhibition coefficient, have been chosen
The article provides a brief review of the literature on modern methods of quantum-chemical calculations of organic molecules. The parameters of the chemical structure (electronic density on the heteroatom, length of bonds in the molecule, area of the surface covered by the radical), most suitable for comparison with the inhibitor inhibition coefficient, have been chosen
Keywords:
guantum-chemical calculation, heteroatomic compounds, electronic density, electron-donor properties of alternates, quantum-chemical descriptors
guantum-chemical calculation, heteroatomic compounds, electronic density, electron-donor properties of alternates, quantum-chemical descriptors
