The synthesis and spectroscopic characterization of (+)-demethoxyaspidospermine: Density functional theory calculations of the structural, electronic, and non-linear optic and spectroscopic properties

Basit Öğe Kaydı
dc.authoriduludag, Nesimi/0000-0002-2819-3612
dc.authoridSERDAROGLU, Goncagul/0000-0001-7649-9168
dc.contributor.authorSerdaroglu, Goncaguel
dc.contributor.authorUludag, Nesimi
dc.date.accessioned2024-10-26T18:05:28Z
dc.date.available2024-10-26T18:05:28Z
dc.date.issued2019
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstract(+)-Demethoxyaspidospermine was synthesized via the acylation of aspidospermidine with acetic anhydride, and the structure was determined by elemental analysis and Fourier-transform infrared and nuclear magnetic resonance spectroscopic tools and was supported by the simulated spectroscopic studies. Next, the stable geometries obtained by the conformational analysis performed at the B3LYP/6-31G(d, p) level were used for further investigations carried out in B3LYP and M06-2X functionals, and Hartree-Fock (HF) method, employed by the 6-311++G(d, p) basis set. Also, the natural bond orbital analysis revealed that the most contribution to the lowering of the stabilization energy came from n -> pi* and pi -> pi* interactions. Moreover, the non-linear optic analysis has shown that the title compound can be a useful agent in the optoelectronic devices because of the optical properties. Also, the chemical reactivity tendency for nucleophilic or electrophilic attack reactions on the compound was evaluated by frontier molecular orbital analysis, and the reactive sites of the compound was shown by highest molecular orbital and lowest unoccupied orbital amplitudes and molecular electrostatic potential diagrams.
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK) [112T503]; Sivas Cumhuriyet University, Scientific Research Projects Department [CUBAP: EGT-072]
dc.description.sponsorshipThe author(s) disclosed receipt of the following financial support for the research, authorship, and/or publication of this article: This work was supported by the Scientific and Technological Research Council of Turkey (TUBITAK, Project No. 112T503) and Sivas Cumhuriyet University, Scientific Research Projects Department (Grant number: CUBAP: EGT-072). All calculations were carried out at TUBITAK ULAKBIM, High Performance, and Grid Computing Center (TR-Grid e-Infrastructure).
dc.identifier.doi10.1177/1747519819875859
dc.identifier.endpage541
dc.identifier.issn1747-5198
dc.identifier.issn2047-6507
dc.identifier.issue11-12
dc.identifier.scopus2-s2.0-85074253841
dc.identifier.scopusqualityQ3
dc.identifier.startpage531
dc.identifier.urihttps://doi.org/10.1177/1747519819875859
dc.identifier.urihttps://hdl.handle.net/20.500.12418/29014
dc.identifier.volume43
dc.identifier.wosWOS:000502071800013
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSage Publications Ltd
dc.relation.ispartofJournal of Chemical Research
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subject(+)-demethoxyaspidospermine
dc.subjectdonor-acceptor systems
dc.subjectfrontier molecular orbital analysis
dc.subjectFourier-transform infrared
dc.subjectnon-linear optic
dc.subjectnuclear magnetic resonance
dc.titleThe synthesis and spectroscopic characterization of (+)-demethoxyaspidospermine: Density functional theory calculations of the structural, electronic, and non-linear optic and spectroscopic properties
dc.typeArticle

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu