Quantum-Chemical Analysis of Hetacillin Molecule via DFT and AB INITIO Methods

DOI

10.2991/ahsr.k.201001.065How to use a DOI?

Keywords

quantum-chemical calculation, AB INITIO method, DFT method, hetacillin, acid strength

Abstract

For the first time quantum-chemical calculation of β-lactam antibiotic hetacillin molecule via DFT and AB INITIO methods with the optimization of geometry of all parameters by standard gradient method was performed. An optimized geometric and electronic structure of this compound (optimized bond lengths, valency angles and atomic charges) was obtained, and the total energy of the molecule was calculated. Its acid strength is theoretically estimated. It was found that the hetacillin molecule belongs to the class of weak OH acids.

Copyright

© 2020, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - V.A. Babkin
AU  - A.V. Ignatov
AU  - M.V. Reshetnikova
AU  - D.S. Andreev
AU  - A.N. Liberovskaya
AU  - V.S. Belousova
AU  - A.I. Rakhimov
AU  - E.S. Titova
PY  - 2020
DA  - 2020/10/03
TI  - Quantum-Chemical Analysis of Hetacillin Molecule via DFT and AB INITIO Methods
BT  - Proceedings of the International Conference “Health and wellbeing in modern society” (ICHW 2020)
PB  - Atlantis Press
SP  - 324
EP  - 327
SN  - 2468-5739
UR  - https://doi.org/10.2991/ahsr.k.201001.065
DO  - 10.2991/ahsr.k.201001.065
ID  - Babkin2020
ER  -