dc.contributor.author | Uludag, Nesimi | |
dc.contributor.author | Serdaroglu, Goncagul | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:37:01Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:37:01Z | |
dc.date.issued | 2019 | |
dc.identifier.issn | 2365-6549 | |
dc.identifier.uri | https://dx.doi.org/10.1002/slct.201901383 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/5871 | |
dc.description | WOS: 000472522700005 | en_US |
dc.description.abstract | In this study, (+/-)-1,2-Dehydroaspidospermidine was analyzed by elemental analysis, H-1 and C-13 NMR, and FT-IR spectra. Also, because the starting geometry is essential to evaluate the structural, electronic, and spectral properties of this compound, we used the potential energy surface (PES) scan by the B3LYP/6-31G(d,p) hybrid functional to determine the stable structures of the (+/-)-1,2-Dehydroaspidospermidine. Thus, three stable conformations of the compound were used in all of the electronic and spectroscopic simulations performed by the M06-2X, G96LYP, and B3LYP functionals at the 6-311++G(d,p) basis set in a vacuum and chloroform. After the observed and simulated FT-IR and NMR data were compared, the second order perturbative theory in the NBO (Natural Bond Orbital) basis was used to interpret the critical donor-acceptor interactions; the dominant contribution to the lowering of the second order energy for all conformers was the pi -> pi* and sigma -> pi* interactions. Also, we used both NLO (Non Linear Optic) and FMO (Frontier Molecular Orbital) analyses to investigate the non-linear optical property and the biochemical reactivity of the compound. The results of this work demonstrated that the compound has an available non-linear optical property (beta=6.62 x 10(-30) esu) that can be used in optoelectronic technology, and, besides, it has biological activity because of its strong intramolecular interactions. | en_US |
dc.description.sponsorship | Scientific and Technological Research Council of Turkey (TUBITAK) [112T503]; Sivas Cumhuriyet University, Scientific Research Projects Department [CUBAP: EGT-072] | en_US |
dc.description.sponsorship | This work was supported by the Scientific and Technological Research Council of Turkey (TUBITAK, Project No.112T503); Sivas Cumhuriyet University, Scientific Research Projects Department (Grant number: CUBAP: EGT-072) for financial support. 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 | WILEY-V C H VERLAG GMBH | en_US |
dc.relation.isversionof | 10.1002/slct.201901383 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | (+/-)-1 | en_US |
dc.subject | 2 dehydroaspidospermidine | en_US |
dc.subject | DFT calculations | en_US |
dc.subject | FT-IR spectroscopy | en_US |
dc.subject | NBO analysis | en_US |
dc.subject | Non-linear optic | en_US |
dc.title | A DFT Investigation on the Structure, Spectroscopy (FT-IR and NMR), Donor-Acceptor Interactions and Non-Linear Optic Properties of (+/-)-1,2-Dehydroaspidospermidine | en_US |
dc.type | article | en_US |
dc.relation.journal | CHEMISTRYSELECT | en_US |
dc.contributor.department | [Uludag, Nesimi] Nam Kemal Univ, Dept Chem, TR-59030 Tekirdag, Turkey -- [Serdaroglu, Goncagul] Sivas Cumhuriyet Univ, Dept Sci Educ, TR-58040 Sivas, Turkey | en_US |
dc.identifier.volume | 4 | en_US |
dc.identifier.issue | 23 | en_US |
dc.identifier.endpage | 6878 | en_US |
dc.identifier.startpage | 6870 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |