THERMODYNAMIC AND SECOND-ORDER NON-LINEAR OPTICAL PROPERTIES OF TAUTOMERIC FORMS OF (E)-4-METHOXY-2-[(4-NITROPHENYL)IMINOMETHYL]PHENOL: A DENSITY FUNCTIONAL STUDY

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dc.contributor.authorKosar, Basak
dc.date.accessioned2025-03-23T19:31:01Z
dc.date.available2025-03-23T19:31:01Z
dc.date.issued2011
dc.departmentSinop Üniversitesi
dc.description.abstractThis work presents a computational study on the tautomeric forms of (E)-4-Methoxy-2[(4-nitrophenyl)iminomethyl]phenol, an ortho-hydroxy Schiff base compound. The electronic structure of title compound has been characterized at the B3LYP/6-311G(d,p) level of density functional theory. The first hyperpolarizability values have been obtained from the molecular polarizabilities for both tautomers. The second-order non-linear optical properties have been investigated based on their relationships with the natural bond orbitals and frontier molecular orbitals. The changes of thermodynamic properties with temperature going from 100 K to 300 K have been investigated for the reactants and the reaction products tautomers. Tautomeric equilibrium constant derived from the difference between the Gibbs free energies of tautomers has been obtained at different temperatures. The relationship between formation enthalpy and entropy changes has been investigated with the enthalpy-entropy compensation.
dc.identifier.doi10.1142/S021963361100644X
dc.identifier.endpage295
dc.identifier.issn0219-6336
dc.identifier.issn1793-6888
dc.identifier.issue3
dc.identifier.scopus2-s2.0-79957565659
dc.identifier.scopusqualityN/A
dc.identifier.startpage279
dc.identifier.urihttps://doi.org/10.1142/S021963361100644X
dc.identifier.urihttps://hdl.handle.net/11486/5199
dc.identifier.volume10
dc.identifier.wosWOS:000293397000002
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorKosar, Basak
dc.language.isoen
dc.publisherWorld Scientific Publ Co Pte Ltd
dc.relation.ispartofJournal of Theoretical & Computational Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectSecond-order non-linear optical properties
dc.subjectnatural bond orbital analysis
dc.subjectthermodynamic functions
dc.subjectdensity functional theory
dc.subjectSchiff base
dc.titleTHERMODYNAMIC AND SECOND-ORDER NON-LINEAR OPTICAL PROPERTIES OF TAUTOMERIC FORMS OF (E)-4-METHOXY-2-[(4-NITROPHENYL)IMINOMETHYL]PHENOL: A DENSITY FUNCTIONAL STUDY
dc.typeArticle

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