Theoretical analysis of frontier orbitals, electronic transitions, and global reactivity descriptors of M(CO)4L2 type metal carbonyl complexes: a DFT/TDDFT study

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dc.authoridÖzdemir, İsmail/0000-0001-6325-0216
dc.authoridDüşünceli, Serpil Demir/0000-0001-8765-4039
dc.authoridÜstün, Elvan/0000-0002-0587-7261
dc.authorwosidÖzdemir, İsmail/ABI-5192-2020
dc.authorwosidDemir, Serpil/AAI-1740-2019
dc.authorwosidDüşünceli, Serpil Demir/AAA-7160-2021
dc.authorwosidÜstün, Elvan/HJB-1157-2022
dc.contributor.authorUstun, Elvan
dc.contributor.authorDusunceli, Serpil Demir
dc.contributor.authorOzdemir, Ismail
dc.date.accessioned2024-08-04T20:45:32Z
dc.date.available2024-08-04T20:45:32Z
dc.date.issued2019
dc.departmentİnönü Üniversitesien_US
dc.description.abstractMetal carbonyl complexes, which have been known as effective catalysts since early days, find use in many fields both directly and indirectly. Although the use of metal carbonyl complexes as bio-probe and protein labeling agent due to their unique spectroscopic properties is known, metal carbonyls have recently been used as storage and transport carriers of carbon monoxide. These developments have motivated the synthesis of new metal carbonyl complexes. Despite the difficulties in obtaining prediction for the molecular properties of organometallic compounds, DFT-based calculation programs have been able to gain insight into the structural/electronic properties of inorganic and organic molecules.In this study, structural, electronic, and reactivity properties of characterized molybdenum and tungsten carbonyl complexes with benzimidazole and imidazoline derivative ligands were investigated using DFT-based calculation program ORCA.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK) [112T320]en_US
dc.description.sponsorshipSupport of Scientific and Technological Research Council of Turkey (TUBITAK, Project No 112T320) is gratefully acknowledged.en_US
dc.identifier.doi10.1007/s11224-018-1231-0
dc.identifier.endpage775en_US
dc.identifier.issn1040-0400
dc.identifier.issn1572-9001
dc.identifier.issue3en_US
dc.identifier.scopus2-s2.0-85056884545en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage769en_US
dc.identifier.urihttps://doi.org/10.1007/s11224-018-1231-0
dc.identifier.urihttps://hdl.handle.net/11616/98540
dc.identifier.volume30en_US
dc.identifier.wosWOS:000467640900014en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherSpringer/Plenum Publishersen_US
dc.relation.ispartofStructural Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDFTen_US
dc.subjectTDDFTen_US
dc.subjectVIB metal carbonylsen_US
dc.subjectBenzimidazoleen_US
dc.subjectImidazolineen_US
dc.subjectElectronicen_US
dc.subjectTransitionsen_US
dc.subjectGlobal reactivity descriptorsen_US
dc.titleTheoretical analysis of frontier orbitals, electronic transitions, and global reactivity descriptors of M(CO)4L2 type metal carbonyl complexes: a DFT/TDDFT studyen_US
dc.typeArticleen_US

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