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dc.contributor.authorEvecen, Meryem
dc.contributor.authorTanak, Hasan
dc.contributor.authorDuru, Gulcan
dc.contributor.authorMeral, Seher
dc.contributor.authorAgar, Aysen Alaman
dc.date.accessioned2024-03-12T19:35:06Z
dc.date.available2024-03-12T19:35:06Z
dc.date.issued2021
dc.identifier.issn0376-4710
dc.identifier.issn0975-0975
dc.identifier.urihttps://hdl.handle.net/20.500.12450/2825
dc.description.abstract2-(4-Ethoxyphenyl)isoindoline-1,3-dione molecule has been characterized by experimental FT-IR and UV-visible spectroscopic methods. Density factional theory calculations of the molecular structure and vibrational spectra have been performed using the B3LYP/6-311++G(d,p) level of theory for the 2-(4-ethoxyphenyl)ignndoline-1,3-dione. The theoretical results arc compared with the experimental observations. Using the TD-DFT methodology, the electronic absorption spectra of the investigated molecule have been calculated. The enthalpy, entropy and heat capacity properties based on the vibrational calculations are calculated at different temperatures. Besides, the frontier orbitals, atomic charges, reactivity descriptors, molecular electrostatic potential, interaction energies and nonlinear optical properties are predicted by the density functional theory calculations.en_US
dc.language.isoengen_US
dc.publisherNatl Inst Science Communication-Niscairen_US
dc.relation.ispartofIndian Journal Of Chemistry Section A-Inorganic Bio-Inorganic Physical Theoretical & Analytical Chemistryen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectIsoindolineen_US
dc.subjectDELen_US
dc.subjectTD-DFTen_US
dc.subjectVibrational calculationsen_US
dc.subjectNonlinear optical propertiesen_US
dc.subjectReactivity descriptorsen_US
dc.titleMolecular structure, spectroscopic and DFT studies of 2-(4 ethoxyphenyl) isoindoline-1,3-dioneen_US
dc.typearticleen_US
dc.departmentAmasya Üniversitesien_US
dc.authoridEvecen, Meryem/0000-0001-7926-1323
dc.identifier.volume60en_US
dc.identifier.issue9en_US
dc.identifier.startpage1181en_US
dc.identifier.endpage1191en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.department-temp[Evecen, Meryem; Tanak, Hasan; Duru, Gulcan] Amasya Univ, Fac Arts & Sci, Dept Phys, TR-05100 Amasya, Turkey; [Meral, Seher] Sinop Univ, Boyabat Vocat Sch, Sinop, Turkey; [Agar, Aysen Alaman] Ondokuz Mayis Univ, Fac Arts & Sci, Dept Chem, TR-55139 Samsun, Turkeyen_US
dc.identifier.wosWOS:000700397500005en_US
dc.authorwosidTanak, Hasan/HSA-7286-2023
dc.authorwosidEvecen, Meryem/HJY-8531-2023


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