Molecular structure, spectroscopic and DFT studies of 2-(4 ethoxyphenyl) isoindoline-1,3-dione

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dc.authoridEvecen, Meryem/0000-0001-7926-1323
dc.contributor.authorEvecen, Meryem
dc.contributor.authorTanak, Hasan
dc.contributor.authorDuru, Gulcan
dc.contributor.authorMeral, Seher
dc.contributor.authorAgar, Aysen Alaman
dc.date.accessioned2025-03-23T19:48:33Z
dc.date.available2025-03-23T19:48:33Z
dc.date.issued2021
dc.departmentSinop Üniversitesi
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.
dc.identifier.endpage1191
dc.identifier.issn0376-4710
dc.identifier.issn0975-0975
dc.identifier.issue9
dc.identifier.scopusqualityN/A
dc.identifier.startpage1181
dc.identifier.urihttps://hdl.handle.net/11486/7619
dc.identifier.volume60
dc.identifier.wosWOS:000700397500005
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.language.isoen
dc.publisherNatl Inst Science Communication-Niscair
dc.relation.ispartofIndian Journal of Chemistry Section A-Inorganic Bio-Inorganic Physical Theoretical & Analytical Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectIsoindoline
dc.subjectDEL
dc.subjectTD-DFT
dc.subjectVibrational calculations
dc.subjectNonlinear optical properties
dc.subjectReactivity descriptors
dc.titleMolecular structure, spectroscopic and DFT studies of 2-(4 ethoxyphenyl) isoindoline-1,3-dione
dc.typeArticle

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