dc.contributor.author | Serdaroglu, Goncagul | |
dc.contributor.author | Sahin, Neslihan | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:37:11Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:37:11Z | |
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.2018.10.028 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/5969 | |
dc.description | WOS: 000451491200022 | en_US |
dc.description.abstract | A new N-heterocyclic carbene (NHC) salt was synthesized by the reaction of 1-allyl benzimidazole with 2-methyl benzyl chloride. The structure of N-heterocyclic carbene salt was determined by elemental analysis, FT-IR, H-1 NMR and C-13 NMR spectroscopy and supported by the computational spectral analyses. For this purpose, the stable conformational structures obtained by Potential Energy Surface (PES) scan at B3LYP/6-31G (d,p) level of the theory have been used to elucidate the spectroscopic studies of the NHC salt as well as to search the electronic properties being important to predict the chemical reactivity behavior and nonlinearity properties of the NHC salt. FMO amplitudes and MEP diagrams have been used to show the chemically active sites of each stable conformer. (C) 2018 Elsevier B.V. All rights reserved. | en_US |
dc.description.sponsorship | Scientific and Technological Research of Turkey (TUBITAK-BIDEB), the National Research Fellowship Programme; Cumhuriyet University, Scientific Research Projects Department [CUBAP: EGT-066] | en_US |
dc.description.sponsorship | The authors thank the Scientific and Technological Research of Turkey (TUBITAK-BIDEB), the National Research Fellowship Programme for grants to N. S. This work was supported by Cumhuriyet University, Scientific Research Projects Department (Project No: CUBAP: EGT-066). All calculations have been carried out at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). | en_US |
dc.language.iso | eng | en_US |
dc.publisher | ELSEVIER SCIENCE BV | en_US |
dc.relation.isversionof | 10.1016/j.molstruc.2018.10.028 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Benzimidazolium | en_US |
dc.subject | N-Heterocyclic carbene | en_US |
dc.subject | FT-IR | en_US |
dc.subject | NMR | en_US |
dc.subject | DFT calculations | en_US |
dc.title | The synthesis and characterization of 1-(Allyl)-3-(2-methylbenzyl) benzimidazolium chloride: FT-IR, NMR, and DFT computational investigation | en_US |
dc.type | article | en_US |
dc.relation.journal | JOURNAL OF MOLECULAR STRUCTURE | en_US |
dc.contributor.department | [Serdaroglu, Goncagul] Cumhuriyet Univ, Fac Educ, Dept Sci Educ, TR-58040 Sivas, Turkey -- [Sahin, Neslihan] Cumhuriyet Univ, Fac Educ, Dept Basic Educ, TR-58040 Sivas, Turkey | en_US |
dc.identifier.volume | 1178 | en_US |
dc.identifier.endpage | 221 | en_US |
dc.identifier.startpage | 212 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |