Spectroscopic (FT-IR, NMR) and Computational Investigation of 2-(2-Aminoethyl)-1,2,3,4,9-Tetrahydrocarbazole: NBO, NLO, FMO, MEP Analysis

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dc.contributor.authorSerdaroglu, G.
dc.contributor.authorUludag, N.
dc.date.accessioned2024-10-26T18:05:50Z
dc.date.available2024-10-26T18:05:50Z
dc.date.issued2019
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThe FT-IR, H-1 and C-13 NMR spectroscopic characterization of the title molecule is assessed by quantum chemical simulations in detail and compared with the observed values. First, the possible structures of the substituted carbazole compound are determined by the PES scan in the gas phase at the B3LYP/6-31G(d,p) level. Then, all conformers of the title compound are re-optimized with 6-31G(d,p) and 6-311++G(d,p) basis sets at the B3LYP level in both gas phase and water, and used for the further simulations, including NBO, NLO, FMO, and MEP analyses. The polarized continuum model is used to conduct all calculations simulated in water. This work reveals that the biggest contribution to a decrease in the molecular stabilization energy comes from n -> pi* and pi -> pi* interactions for all conformers. In addition, the NLO properties imply that this compound can be a suitable candidate for the use in optoelectronic devices.
dc.description.sponsorshipScientific and Technological Research Council of Turkey (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) and Sivas Cumhuriyet University, Scientific Research Projects Department (Project No: CUBAP: EGT-072). All calculations have been carried out at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure).
dc.identifier.doi10.1134/S0022476619080079
dc.identifier.endpage1284
dc.identifier.issn0022-4766
dc.identifier.issn1573-8779
dc.identifier.issue8
dc.identifier.scopus2-s2.0-85071925513
dc.identifier.scopusqualityQ4
dc.identifier.startpage1267
dc.identifier.urihttps://doi.org/10.1134/S0022476619080079
dc.identifier.urihttps://hdl.handle.net/20.500.12418/29218
dc.identifier.volume60
dc.identifier.wosWOS:000486152800007
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPleiades Publishing Inc
dc.relation.ispartofJournal of Structural Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjecttetrahydrocarbazoles
dc.subjectFT-IR
dc.subjectNMR
dc.subjectDFT calculations
dc.subjectNBO
dc.subjectNLO
dc.subjectFMO
dc.subjectMEP
dc.titleSpectroscopic (FT-IR, NMR) and Computational Investigation of 2-(2-Aminoethyl)-1,2,3,4,9-Tetrahydrocarbazole: NBO, NLO, FMO, MEP Analysis
dc.typeArticle

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