A DFT Investigation on the Structure, Spectroscopy (FT-IR and NMR), Donor-Acceptor Interactions and Non-Linear Optic Properties of (+/-)-1,2-Dehydroaspidospermidine

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dc.authorid0000-0001-7649-9168
dc.authorscopusid6507868758
dc.authorscopusid36447801100
dc.authorwosiduludag, Nesimi/AAB-1353-2020
dc.authorwosidSerdaroğlu, Goncagül/I-6780-2016
dc.contributor.authorUludağ, Nesimi
dc.contributor.authorSerdaroğlu, Goncagül
dc.date.accessioned2022-05-11T14:31:00Z
dc.date.available2022-05-11T14:31:00Z
dc.date.issued2019
dc.departmentFakülteler, Fen Edebiyat Fakültesi, Kimya Bölümü
dc.description.abstractIn 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.
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [112T503]; Sivas Cumhuriyet University, Scientific Research Projects Department [CUBAP: EGT-072]
dc.description.sponsorshipThis 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).
dc.identifier.doi10.1002/slct.201901383
dc.identifier.endpage6878
dc.identifier.issn2365-6549
dc.identifier.issue23en_US
dc.identifier.scopus2-s2.0-85067788479
dc.identifier.scopusqualityQ2
dc.identifier.startpage6870
dc.identifier.urihttps://doi.org/10.1002/slct.201901383
dc.identifier.urihttps://hdl.handle.net/20.500.11776/7276
dc.identifier.volume4
dc.identifier.wosWOS:000472522700005
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorUludağ, Nesimi
dc.language.isoen
dc.publisherWiley-V C H Verlag Gmbh
dc.relation.ispartofChemistryselect
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subject(+/-)-1
dc.subject2 dehydroaspidospermidine
dc.subjectDFT calculations
dc.subjectFT-IR spectroscopy
dc.subjectNBO analysis
dc.subjectNon-linear optic
dc.subjectMolecular-Structure
dc.subjectIndole Alkaloids
dc.subjectHomo-Lumo
dc.subjectUv
dc.subjectRaman
dc.subjectNbo
dc.subjectComplexes
dc.subjectNlo
dc.subjectHyperpolarizability
dc.subjectFunctionals
dc.titleA DFT Investigation on the Structure, Spectroscopy (FT-IR and NMR), Donor-Acceptor Interactions and Non-Linear Optic Properties of (+/-)-1,2-Dehydroaspidospermidine
dc.typeArticle

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