Cephalexin degradation initiated by OH radicals: Theoretical prediction of the mechanisms and the toxicity of byproducts

Published: 21 May 2021| Version 1 | DOI: 10.17632/tk4yh7gmpc.1
Contributor:
Messaoud Benamira

Description

All calculations were performed with the Gaussian 16 program package. Geometry optimization was conducted using the DFT/B3LYP/6-31+G(d) basis set. Stationary points were characterized by frequency analysis where the free energy and thermal enthalpy were obtained at 298 K. Polarizable continuum model (CPCM) was used to study the effect of the solvent environment.

Files

Steps to reproduce

Supporting Information files of all calculated molecules using Gaussian 16 program package

Institutions

Universite Hadj Lakhdar Batna

Categories

Computational Geometry, DFT Method Application, Gaussian

Licence