The electronic structure and physicochemical characteristics of chlorohydroquinone compounds using density functional theory and Hartree-Fock techniques

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dc.contributor.authorMohammed, Bast Ahmed
dc.contributor.authorKareem, Rebaz Obaid
dc.contributor.authorHamad, Othman Abdulrahman
dc.contributor.authorKebiroglu, Hanifi
dc.date.accessioned2026-06-19T06:38:07Z
dc.date.available2026-06-19T06:38:07Z
dc.date.issued2024
dc.departmentMalatya Turgut Özal Üniversitesi
dc.description.abstractIn the present research, the computer program Gaussian 5.0.9W was used to perform all calculations and physicochemical characteristics of 2-chlorobenzene-1,4-diol, 2,5-dichlorobenzene-1,4-diol, and 2,3,5,6-tetrachlorobenzene-1,4-diol molecules. The novelty of the work lies in the application of quantum computing analysis, specifically employing density functional theory (DFT) and Hartree-Fock (HF) techniques with a variety of basis sets (3-21G, 6-31G and 6-311G) to study the structure and characteristics of title compounds. In the current investigation, the influence of an increasing concentration of Cl compound on the electronegativity, dipole moment, and ionization potential was investigated. The following quantum chemical properties were derived: E (HOMO) -E (LUMO) energy band gap (BG), energy ground state, ultraviolet (UV) spectroscopy, molecule electrostatic potential (MEP) on surfaces, density of states (DOS), reduced density gradient (RDG), nuclear magnetic resonance (NMR) including ground state energy E (B3LYP), thermodynamic parameters including thermal energy (E), entropy (S), molar heat capacity (Cv). Using a 6-31G basis set for DFT, the maximum amount of BG energy that can be transferred between HOMO and LUMO in a 2-chlorobenzene-1,4-diol molecule is 5.46 eV. Finally, based on our findings, the HF technique has a larger energy gap than the DFT approach. According to this, chlorohydroquinone compounds are less stable when using the DFT method, which suggests a higher degree of chemical reactivity.
dc.identifier.doi10.17159/0379-4350/2024/v78a12
dc.identifier.endpage94
dc.identifier.issn0379-4350
dc.identifier.issn1996-840X
dc.identifier.orcid0000-0002-6764-3364
dc.identifier.orcid0000-0001-6273-1309
dc.identifier.scopus2-s2.0-85192772832
dc.identifier.scopusqualityQ3
dc.identifier.startpage85
dc.identifier.urihttps://doi.org/10.17159/0379-4350/2024/v78a12
dc.identifier.urihttps://hdl.handle.net/20.500.12899/5402
dc.identifier.volume78
dc.identifier.wosWOS:001217905400001
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherBureau Scientific Publ
dc.relation.ispartofSouth African Journal of Chemistry-Suid-Afrikaanse Tydskrif Vir Chemie
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20260612
dc.subjectChlorohydroquinone
dc.subjectDft
dc.subjectHartree-Fock Method
dc.subjectHomo-Lumo
dc.subjectNmr Shielding
dc.subjectUv Spectroscopy
dc.titleThe electronic structure and physicochemical characteristics of chlorohydroquinone compounds using density functional theory and Hartree-Fock techniques
dc.typeArticle

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