A theoretical insight for solvent effect on myoglobin assay of W(CO)4L2 type novel complexes with DFT/TDDFT

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dc.authoridSahin, Onur/0000-0003-3765-3235
dc.authoridUSTUN, Elvan/0000-0002-0587-7261
dc.authoridOzdemir, Ismail/0000-0001-6325-0216
dc.contributor.authorUstun, Elvan
dc.contributor.authorDemir, Serpil
dc.contributor.authorCoskun, Feyzullah
dc.contributor.authorKaloglu, Murat
dc.contributor.authorSahin, Onur
dc.contributor.authorBuyukgungor, Orhan
dc.contributor.authorOzdemir, Ismail
dc.date.accessioned2025-03-23T19:40:46Z
dc.date.available2025-03-23T19:40:46Z
dc.date.issued2016
dc.departmentSinop Üniversitesi
dc.description.abstractNovel tetracarbonyl complexes of type W(CO)(4)L-2 (L: 4-chlorobenzylimidazoline; 4-methylbenzylimidazoline; 3,5-dimethylbenzylimidazoline; 2,4,6-trimethylbenzylimidazoline; 2,3,5,6-tetramethylbenzylimidazoline) were synthesized. Then newly synthesized novel compounds were characterized by IR, H-1 NMR, C-13 NMR and LC-MS. The characterizations of two of the complexes have also been confirmed with single crystal X-Ray diffraction and OFT optimization results of these complexes have been compared with single crystal results. We have investigated the solvent effect on the structure and metal-to-ligand charge transfer (MLCT) transitions with OFT/TDDFT calculations with ORCA package program with BP86 functional. (C) 2016 Elsevier B.V. All rights reserved.
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK) [112T320]; inonu University BAP [2014/5]
dc.description.sponsorshipSupport of Scientific and Technological Research Council of Turkey (TUBITAK, Project No: 112T320) and inonu University BAP [Project Number: 2014/5] are gratefully acknowledged.
dc.identifier.doi10.1016/j.molstruc.2016.07.002
dc.identifier.endpage440
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84978640785
dc.identifier.scopusqualityQ1
dc.identifier.startpage433
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2016.07.002
dc.identifier.urihttps://hdl.handle.net/11486/6404
dc.identifier.volume1123
dc.identifier.wosWOS:000381833100051
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Bv
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectPhotoCORMs
dc.subjectImidazoline
dc.subjectCO-releasing molecules
dc.subjectDFT/TDDFT
dc.subjectTungsten carbonyl complexes
dc.titleA theoretical insight for solvent effect on myoglobin assay of W(CO)4L2 type novel complexes with DFT/TDDFT
dc.typeArticle

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