| dc.contributor.author | Serdaroğlu, Goncagül | |
| dc.contributor.author | Uludağ, Nesimi | |
| dc.date.accessioned | 2022-05-11T14:31:04Z | |
| dc.date.available | 2022-05-11T14:31:04Z | |
| dc.date.issued | 2020 | |
| dc.identifier.issn | 0924-2031 | |
| dc.identifier.issn | 1873-3697 | |
| dc.identifier.uri | https://doi.org/10.1016/j.vibspec.2020.103156 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.11776/7308 | |
| dc.description.abstract | (+/-)-Dasycarpidone ((1R,5S)-12-ethyl-2-methyl-1,2,3,4,5,7-hexahydro-6H-1,5-methanoazocino[4,3-b]indol-6one) was investigated by using the quantum chemical calculations. All DFT-based analyses were performed by B3LYP, B3LYP-GD3BJ, and M06HF functionals. In addition to the structural and spectroscopic verification of the compound, the solvent effect on the electronic and physical properties was investigated in CHCl3 phase. HOMO& LUMO plots were visualized to represent the reactive site of the compound. NBO results revealed that the resonance interactions (n ->pi*) are a great role contributed to the lowering of the stabilization energy. 2009 Elsevier Ltd. All rights reserved. | en_US |
| dc.description.sponsorship | Scientific and Technological Research Council of Turkey (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [112T503]; Sivas Cumhuriyet University scientific research projects department [CUBAP: EGT-090] | en_US |
| dc.description.sponsorship | The authors are grateful to the Scientific and Technological Research Council of Turkey (TUBITAK Project No. 112T503) for financial support and the Sivas Cumhuriyet University scientific research projects department (Project No: CUBAP: EGT-090). 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 | en_US |
| dc.identifier.doi | 10.1016/j.vibspec.2020.103156 | |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.subject | (+/-)-Dasycarpidone | en_US |
| dc.subject | IR | en_US |
| dc.subject | NMR | en_US |
| dc.subject | Intramolecular Interactions | en_US |
| dc.subject | Chemical Reactivity | en_US |
| dc.subject | Ft-Ir | en_US |
| dc.subject | Synthetic Applications | en_US |
| dc.subject | Nmr | en_US |
| dc.subject | Nbo | en_US |
| dc.subject | 2-(1,3-Dithian-2-Yl)Indoles | en_US |
| dc.subject | Thermochemistry | en_US |
| dc.subject | Alkaloids | en_US |
| dc.subject | Hardness | en_US |
| dc.subject | States | en_US |
| dc.subject | B3lyp | en_US |
| dc.title | The electronic and spectroscopic investigation of ( +/- )- Dasycarpidone | en_US |
| dc.type | article | en_US |
| dc.relation.ispartof | Vibrational Spectroscopy | en_US |
| dc.department | Fakülteler, Fen Edebiyat Fakültesi, Kimya Bölümü | en_US |
| dc.identifier.volume | 111 | en_US |
| dc.institutionauthor | Uludağ, Nesimi | |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
| dc.authorscopusid | 36447801100 | |
| dc.authorscopusid | 6507868758 | |
| dc.authorwosid | Serdaroğlu, Goncagül/I-6780-2016 | |
| dc.identifier.wos | WOS:000599675300008 | en_US |
| dc.identifier.scopus | 2-s2.0-85094325662 | en_US |
