Comparative structural, spectroscopic and nonlinear optical analysis of a Schiff base compound with experimental and theoretical methods (HF, B3LYP and WB97X-D)

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dc.authoridEvecen, Meryem/0000-0001-7926-1323
dc.authoridOzdemir, Namik/0000-0003-3371-9874
dc.contributor.authorEvecen, Meryem
dc.contributor.authorTanak, Hasan
dc.contributor.authorAgar, Aysen Alaman
dc.contributor.authorMeral, Seher
dc.contributor.authorOzdemir, Namik
dc.date.accessioned2025-03-23T19:41:22Z
dc.date.available2025-03-23T19:41:22Z
dc.date.issued2021
dc.departmentSinop Üniversitesi
dc.description.abstractA novel Schiff base compound (E)-N-((2-iodophenyl)-1-(5-nitrothiophen-2-yl)methanimine has been synthesized. The structural characterization of Schiff base compound are confirmed by single crystal X-ray, FT-IR, and UV-vis techniques. The theoretical calculations were obtained by aid of the HF, DFT/B3LYP and WB97X-D methods with the LANL2DZ basis set. The electronic properties and vibrational frequencies in the ground state were investigated same levels of theory. The UV-vis experimental results are compared to the calculated TD-DFT and TD-HF results. The NLO properties have been predicted using same calculations and compared with urea molecule. Results indicate that compound is a good candidate as NLO material.
dc.identifier.doi10.1016/j.ijleo.2020.166133
dc.identifier.issn0030-4026
dc.identifier.issn1618-1336
dc.identifier.scopus2-s2.0-85098597084
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.ijleo.2020.166133
dc.identifier.urihttps://hdl.handle.net/11486/6568
dc.identifier.volume228
dc.identifier.wosWOS:000615931900012
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Gmbh
dc.relation.ispartofOptik
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectSchiff bases
dc.subjectCrystal
dc.subjectVibrational
dc.subjectDFT
dc.subjectUV-Vis
dc.subjectNLO
dc.titleComparative structural, spectroscopic and nonlinear optical analysis of a Schiff base compound with experimental and theoretical methods (HF, B3LYP and WB97X-D)
dc.typeArticle

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