Benchmark Study of Computational Methods for Predicting Partition Coefficient of Chlormethiazole

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dc.authorscopusid57742600600
dc.authorscopusid14047994100
dc.contributor.authorSerin S.
dc.contributor.authorBayri A.
dc.date.accessioned2024-08-04T20:03:33Z
dc.date.available2024-08-04T20:03:33Z
dc.date.issued2022
dc.departmentİnönü Üniversitesien_US
dc.description.abstractThe 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.en_US
dc.identifier.doi10.31202/ecjse.978741
dc.identifier.endpage575en_US
dc.identifier.issn2148-3736
dc.identifier.issue2en_US
dc.identifier.scopus2-s2.0-85132008378en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage567en_US
dc.identifier.urihttps://doi.org/10.31202/ecjse.978741
dc.identifier.urihttps://hdl.handle.net/11616/91915
dc.identifier.volume9en_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherTUBITAKen_US
dc.relation.ispartofEl-Cezeri Journal of Science and Engineeringen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectChlormethiazoleen_US
dc.subjectDFTen_US
dc.subjectHOMO-LUMOen_US
dc.subjectLipophilicityen_US
dc.titleBenchmark Study of Computational Methods for Predicting Partition Coefficient of Chlormethiazoleen_US
dc.title.alternativeKlormetiyazol’ün Partisyon Katsayısının Tahmin Edilmesi için Hesaplamalı Yöntemlerin Kıyaslama Çalışmasıen_US
dc.typeArticleen_US

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