Benchmark Study of Computational Methods for Predicting Partition Coefficient of Chlormethiazole
El-Cezeri Journal of Science and Engineering, ISSN: 2148-3736, Vol: 9, Issue: 2, Page: 567-575
2022
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Citation Benchmarking is provided by Scopus and SciVal and is different from the metrics context provided by PlumX Metrics.
Article Description
The present study contains the evaluations of lipophilicity estimation, HOMO-LUMO analysis, and electrostatic surface properties of Chlormethiazole molecule by using quantum chemical calculation techniques. All geometrical optimizations, energy and frequency calculations were carried out with six different basis sets by choosing the Hartree-Fock (HF) method and two different Density Functional Theory (DFT) functionals B3LYP and B3PW91. All calculations were repeated for the water and n-octanol phases by using SMD solvation model in order to investigate the solvent effect and also to obtain the Gibbs free energies of solvation that help to estimate partition coefficients. As a result, among the applied theoretical methods, the best agreement with the experimental logP value was obtained with the HF/6-31G(d,p) method. Also, it is concluded that the forecast performance of the computational methods decreases in the following order: HF> B3LYP> B3PW91.
Bibliographic Details
El-Cezeri: Journal of Science and Engineering
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