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DC Field | Value | Language |
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dc.contributor.author | Serdaroglu, Goncagul | - |
dc.contributor.author | Sahin, Neslihan | - |
dc.contributor.author | Ustun, Elvan | - |
dc.contributor.author | Tahir, Muhammad Navaz | - |
dc.contributor.author | Arici, Cengiz | - |
dc.contributor.author | Gurbuz, Nevin | - |
dc.contributor.author | Ozdemir, Ismail | - |
dc.date.accessioned | 2023-01-06T12:16:48Z | - |
dc.date.available | 2023-01-06T12:16:48Z | - |
dc.date.issued | 2021 | - |
dc.identifier.citation | Serdaroglu, G., Sahin, N., Ustun, E., Tahir, MN., Arici, C., Gurbuz, N., Ozdemir, I. (2021). PEPPSI type complexes: Synthesis, x-ray structures, spectral studies, molecular docking and theoretical investigations. Polyhedron, 204, -.Doi:10.1016/j.poly.2021.115281 | en_US |
dc.identifier.isbn | 0277-5387 | - |
dc.identifier.isbn | 1873-3719 | - |
dc.identifier.uri | http://dx.doi.org/10.1016/j.poly.2021.115281 | - |
dc.identifier.uri | https://www.webofscience.com/wos/woscc/full-record/WOS:000659530900005 | - |
dc.identifier.uri | http://earsiv.odu.edu.tr:8080/xmlui/handle/11489/3673 | - |
dc.description | WoS Categories : Chemistry, Inorganic & Nuclear; Crystallography Web of Science Index : Science Citation Index Expanded (SCI-EXPANDED) Research Areas : Chemistry; Crystallography | en_US |
dc.description.abstract | In this work, three novel potent benzimidazolium-derived PEPPSI type palladium complexes, namely dichloro[1-allyl-3-benzylbenzimidazole-2-ylidene]pyridine palladium(II) (1), dichloro[1-allyl-3-(1-naphthylmethyl)benzimidazole-2-ylidene]pyridine palladium(II) (2) and dichloro[1-allyl-3-(9-anthrylmethyl)benzimidazole-2-ylidene]pyridine palladium(II) (3), were synthesized and characterized by single X-ray crystallography, FT-IR and NMR spectroscopy. The results were compared with the relevant calculated data. After structural and spectroscopic determination, the performance of the global reactivity behavior of these derivatives was evaluated by quantum chemical parameters (QCP) obtained from DFT/B3LYP and HF methods utilized with the 6-311 g**/LANL2DZ basis set. Next, NBO analyses were conducted to enlighten the possible interactions that occur for each derivative and this revealed that the main role in the lowering of the stabilization energies of all the derivatives was sourced from n -> pi* and pi -> pi* interactions. Finally, all the complexes were analyzed for their anticancer potential by the molecular docking method with VEGFR (vascular endothelial growth factor receptor), thioredoxin reductase, breast cancer and the dodecamer structure of DNA. (C) 2021 Elsevier Ltd. All rights reserved. | en_US |
dc.description.sponsorship | Funding Orgs : Sivas Cumhuriyet University Scientific Research Projects Department [CUBAP: EG. T086]; Scientific and Technological Research of Turkey (TUBITAK-BIDEB), the National Research Fellowship Program Funding Name Preferred : Sivas Cumhuriyet University Scientific Research Projects Department; Scientific and Technological Research of Turkey (TUBITAK-BIDEB), the National Research Fellowship Program(Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK)) Funding Text : The authors are grateful to the Sivas Cumhuriyet University Scientific Research Projects Department (Project No: CUBAP: EG. T086). All calculations have been carried out at the TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrast | en_US |
dc.language.iso | eng | en_US |
dc.publisher | PERGAMON-ELSEVIER SCIENCE LTD OXFORD | en_US |
dc.relation.isversionof | 10.1016/j.poly.2021.115281 | en_US |
dc.rights | info:eu-repo/semantics/openAccess | en_US |
dc.subject | CARBENE-PALLADIUM COMPLEXES; N-HETEROCYCLIC CARBENES; AB-INITIO; ELECTRONIC-PROPERTIES; SILVER(I) COMPLEXES; FT-IR; ANGIOGENESIS; SUZUKI; ELECTROPHILICITY; PRECATALYST | en_US |
dc.subject | N-heterocyclic carbenes; PEPPSI; Aromatic substituent effect; Quantum chemical calculations; Molecular docking | en_US |
dc.title | PEPPSI type complexes: Synthesis, x-ray structures, spectral studies, molecular docking and theoretical investigations | en_US |
dc.type | article | en_US |
dc.relation.journal | POLYHEDRON | en_US |
dc.contributor.department | Ordu Üniversitesi | en_US |
dc.identifier.volume | 204 | en_US |
Appears in Collections: | Kimya |
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