The Relationship between the AntimicrobialProperties of Benzylpenicillin and the QuantumChemical Parameters of Its Structure(The DFT Method)

摘要

The relationship between the antimicrobial properties of benzylpenicillin and its electronic structure, the analysis of which has been carried out by the quantum chemical DFT-PBE0 / 6-311g **method, has been examined ? for the first time. The carbonyl groups of benzylpenicillin responsible for the blockade of the synthesis by pentodoglikans, which in turn are responsible for the antibacterial properties of benzylpenicillin, have been revealed. Its acid strength (pKa = 12) has been theoretically estimated.