Benchmark Study of Computational Methods for Predicting Partition Coefficient of Chlormethiazole
Küçük Resim Yok
Tarih
2022
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
TUBITAK
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
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. © 2022, TUBITAK. All rights reserved.
Açıklama
Anahtar Kelimeler
Chlormethiazole, DFT, HOMO-LUMO, Lipophilicity
Kaynak
El-Cezeri Journal of Science and Engineering
WoS Q Değeri
Scopus Q Değeri
Q4
Cilt
9
Sayı
2
