Computational investigation of structural, nonlinear optical and anti-tumor properties of dinuclear metal carbonyls bridged by pyridyl ligands with alkyne unit

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dc.contributor.authorErkan, Sultan
dc.contributor.authorKarakas, Duran
dc.date.accessioned2024-10-26T18:02:42Z
dc.date.available2024-10-26T18:02:42Z
dc.date.issued2020
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractDinuclear metal carbonyls bridged by pyridyl ligands with alkyne unit, [(OC)(5)W-2(mu-DPA) (1), [(OC)(5)W](2)(mu-DPB) (2) and [(OC)(5)W](2)(mu-BPEB) (3), where DPA = 4,4'-dipyridylacetylene, DPB = 4,4'-dipyridylbutadiyne and BPEB = 1,4-bis(4'-pyridylethynyl)benzene, are optimized at B3LYP/(LANL2DZ)(6-31 + G(d)) level. Molecular structures of the complexes are characterized by computational structural parameters, IR, UV-Vis and NMR spectra. According to calculated structural parameters and spectral analysis, the environment geometry of central metal atoms was found to be close to ideal octahedral consistent with C-4v symmetry. Non-linear optical (NLO) properties of the complexes are predicted from energy gap (Delta E), static dipole moment (mu), average linear polarizability (alpha), anisotropy of polarizability (Delta alpha) and first hyperpolarizability (beta) values. Since the mu, alpha and beta values of the complexes are lower than that of reference urea, it is estimated that the complexes don't have NLO characteristics. Anti-tumor activities of the complexes are predicted from the highest occupied molecular orbital energy (E-HOMO), the lowest unoccupied molecular orbital energy (E-LUMO), energy gap (Delta E), hardness (eta), electronegativity (chi), chemical potential (mu(cp)), electrophilicity index (omega) and molecular docking studies. Comparison of the molecular descriptors and molecular docking results of the complexes with cis-platin indicates that all the complexes are the best candidate for anti-tumor drug. (C) 2019 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2019.127054
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85072180374
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2019.127054
dc.identifier.urihttps://hdl.handle.net/20.500.12418/28293
dc.identifier.volume1199
dc.identifier.wosWOS:000492858500109
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectQuantum chemical calculations
dc.subjectDinuclear metal carbonyls
dc.subjectNon-linear optical properties
dc.subjectAnti-tumor activities
dc.titleComputational investigation of structural, nonlinear optical and anti-tumor properties of dinuclear metal carbonyls bridged by pyridyl ligands with alkyne unit
dc.typeArticle

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