Molecular, vibrational and electronic structure of 4-bromo-2-halogenobenzaldehydes: Halogen and solvent effects

Basit Öğe Kaydı
dc.contributor.authorFernandez, David
dc.contributor.authorParlak, Cemal
dc.contributor.authorBilge, Metin
dc.contributor.authorKaya, Mehmet Fatih
dc.contributor.authorTursun, Mahir
dc.contributor.authorKesan, Gurkan
dc.contributor.authorRhyman, Lydia
dc.contributor.authorRamasami, Ponnadurai
dc.contributor.authorSenyel, Mustafa
dc.date.accessioned2019-10-27T11:06:19Z
dc.date.available2019-10-27T11:06:19Z
dc.date.issued2017
dc.departmentEge Üniversitesien_US
dc.description.abstractThe halogen and solvent effects on the structure of 4-bromo-2-halogenobenzaldehydes [C7H4BrXO; X = F (BFB), Cl (BCB) or Br (BBB)] were investigated by the density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. The B3LYP functional and HF and MP2 levels of theory were used with the 6-311+ G(3df,p) or aug-cc-pVDZ basis sets. Computations were focused on the cis and trans conformers of the investigated compounds in the gas phase and solutions of 18 different polar or non-polar organic solvents. The computed frequencies of the C=O stretching vibration of the compounds were correlated with some empirical solvent parameters such as the Kirkwood-Bauer-Magat (KBM) equation, solvent acceptor number (AN), Swain parameters and linear solvation energy relationships (LSERs). The electronic properties of the compounds were also examined. The present work explores the effects of the medium and halogen on the conformation, geometrical parameters, dipole moment, nu(C=O) vibration, UV data, frontier orbitals and density-of-states diagram of the compounds. The findings of this research can be useful for studies on benzaldehydes.en_US
dc.identifier.doi10.1515/psr-2017-0058
dc.identifier.issn2365-6581
dc.identifier.issn2365-659X
dc.identifier.issn2365-6581en_US
dc.identifier.issn2365-659Xen_US
dc.identifier.issue9en_US
dc.identifier.urihttps://doi.org/10.1515/psr-2017-0058
dc.identifier.urihttps://hdl.handle.net/11454/31832
dc.identifier.volume2en_US
dc.identifier.wosWOS:000444718300005en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.language.isoenen_US
dc.publisherWalter De Gruyter Gmbhen_US
dc.relation.ispartofPhysical Sciences Reviewsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subject4-bromo-2-halogenobenzaldehydeen_US
dc.subjectDFTen_US
dc.subjecthalogen effecten_US
dc.subjectsolvent effecten_US
dc.titleMolecular, vibrational and electronic structure of 4-bromo-2-halogenobenzaldehydes: Halogen and solvent effectsen_US
dc.typeArticleen_US

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