| dc.contributor.author | Sayin, Koray | |
| dc.contributor.author | Kariper, Sultan Erkan | |
| dc.contributor.author | Tastan, Merve | |
| dc.contributor.author | Sayin, Tuba Alagoz | |
| dc.contributor.author | Karakas, Duran | |
| dc.date.accessioned | 2019-07-27T12:10:23Z | |
| dc.date.accessioned | 2019-07-28T09:37:26Z | |
| dc.date.available | 2019-07-27T12:10:23Z | |
| dc.date.available | 2019-07-28T09:37:26Z | |
| dc.date.issued | 2019 | |
| dc.identifier.issn | 0022-2860 | |
| dc.identifier.issn | 1872-8014 | |
| dc.identifier.uri | https://dx.doi.org/10.1016/j.molstruc.2018.08.103 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12418/6070 | |
| dc.description | WOS: 000449310600047 | en_US |
| dc.description.abstract | Computational analyses of two Ag(I) and two Pd(II) complexes were done. Benchmark analyses were performed to obtain the most appropriate calculation level for studied complexes. HF, B3LYP and M062 x method were selected as calculation method. As for the basis set, lan12dz, 6-31G, 6-31G(d) and 6-31G(d,p) were selected. LANL2DZ was used for metal atoms and the others were for the rest atoms in related molecules. The most appropriate calculation level was determined as B3LYP/ 6-31G(d)(LANL2DZ). Structural and spectral analyses (IR, UV-VIS and NMR) were performed. Additionally, non-linear optical (NLO) properties and biological properties were investigated and examined in detail. According to calculation results, complex (4) was found as the best candidate for NLO applications. Additionally, complex (4) was found as the best candidate for lung cancer drug. (C) 2018 Elsevier B.V. All rights reserved. | en_US |
| dc.description.sponsorship | Scientific Research Project Fund of Sivas Cumhuriyet University [F-548] | en_US |
| dc.description.sponsorship | This work is supported by the Scientific Research Project Fund of Sivas Cumhuriyet University under the project number F-548. The numerical calculations reported in this paper were fully/partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources). | en_US |
| dc.language.iso | eng | en_US |
| dc.publisher | ELSEVIER SCIENCE BV | en_US |
| dc.relation.isversionof | 10.1016/j.molstruc.2018.08.103 | en_US |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.subject | N-Heterocyclic carbene | en_US |
| dc.subject | Metal complexes | en_US |
| dc.subject | NLO properties | en_US |
| dc.subject | Molecular docking | en_US |
| dc.subject | Computational analyses | en_US |
| dc.title | Investigations of structural, spectral, electronic and biological properties of N-heterocyclic carbene Ag(I) and Pd(II) complexes | en_US |
| dc.type | article | en_US |
| dc.relation.journal | JOURNAL OF MOLECULAR STRUCTURE | en_US |
| dc.contributor.department | [Sayin, Koray -- Kariper, Sultan Erkan -- Tastan, Merve -- Sayin, Tuba Alagoz -- Karakas, Duran] Sivas Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkey | en_US |
| dc.identifier.volume | 1176 | en_US |
| dc.identifier.endpage | 487 | en_US |
| dc.identifier.startpage | 478 | en_US |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
