Synthesis, spectroscopic characterization and DFT calculations on N-(Phenylsulfonyl)-L-asparagine (NPLAS): A potential nonlinear optical material

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dc.contributor.authorGunay, Nergin
dc.contributor.authorTamer, Omer
dc.contributor.authorKuzalic, Dilek
dc.contributor.authorAvci, Davut
dc.contributor.authorAtalay, Yusuf
dc.date.accessioned2024-03-13T10:34:57Z
dc.date.available2024-03-13T10:34:57Z
dc.date.issued2016
dc.departmentİstanbul Beykent Üniversitesien_US
dc.description.abstractThe N-(Phenylsulfonyl)-L-asparagine (NPLAS), which is a potential nonlinear optical material, was synthesized and its geometric structure was optimized to obtain its geometric parameters, vibration frequencies and electronic structures at Hartree-Fock (HF) and B3LYP level of density functional theory (DFT) with 6-311 + +G(d,p) basis set, using Gaussian 09W program. The H-1 and C-13 nuclear magnetic resonance (NMR) chemical shifts of the title molecule were calculated by using the gauge independent atomic orbital (GIAO), continuous set of gauge transformations (CSGT) and individual gauges for atoms in molecules (IGAIM) methods and were also compared with experimental values. The electronic properties HOMO and LUMO energies were calculated and analyzed. Potential energy surface scan, natural population analysis (NPA) and Mulliken's atomic charges were also investigated using DFT and HF models. A detailed molecular picture and intermolecular interactions arising from hyperconjugative interactions and charge delocalization of the molecule were analyzed using natural bond orbital (NBO) analysis. (C) 2016 Elsevier GmbH. All rights reserved.en_US
dc.identifier.doi10.1016/j.ijleo.2016.06.087
dc.identifier.endpage8794en_US
dc.identifier.issn0030-4026
dc.identifier.issue20en_US
dc.identifier.scopus2-s2.0-84977070363en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage8782en_US
dc.identifier.urihttps://doi.org/10.1016/j.ijleo.2016.06.087
dc.identifier.urihttps://hdl.handle.net/20.500.12662/4174
dc.identifier.volume127en_US
dc.identifier.wosWOS:000389102500077en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevier Gmbhen_US
dc.relation.ispartofOptiken_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectN-(Phenylsulfonyl)-L-asparagineen_US
dc.subjectNonlinear opticsen_US
dc.subjectDFTen_US
dc.subjectFT-IRen_US
dc.subjectNMRen_US
dc.subjectNLOen_US
dc.subjectHOMO-LUMOen_US
dc.titleSynthesis, spectroscopic characterization and DFT calculations on N-(Phenylsulfonyl)-L-asparagine (NPLAS): A potential nonlinear optical materialen_US
dc.typeArticleen_US

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