Theoretical analysis (NBO, NPA, Mulliken Population Method) and molecular orbital studies (hardness, chemical potential, electrophilicity and Fukui function analysis) of (E)-2-((4-hydroxy-2-methylphenylimino)methyl)-3-methoxyphenol

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dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorKastas, Cigdem Albayrak
dc.contributor.authorBuyukgungor, Orhan
dc.date.accessioned2025-03-23T19:40:48Z
dc.date.available2025-03-23T19:40:48Z
dc.date.issued2015
dc.departmentSinop Üniversitesi
dc.description.abstractThe molecular structure and spectroscopic properties of (E)-2-((4-hydroxy-2-methylphenylimino)-methyl)-3-methoxyphenol, were characterized by X-ray diffraction, FT-IR and UV-Vis spectroscopy. All of theoretical calculations and optimized geometric parameters have been calculated by using density functional theory (DFT) with hybrid method B3LYP by 6-31G(d,p) basis set. The title compound of C15H11N1O3 have been analyzed according to electronic and energetics behaviors for enol-imine and keto-amine tautomers. Both these tautomers engender six-membered ring due to intramolecular hydrogen bonded interactions. Two types of intramolecular hydrogen bonds (a) strong O-H center dot center dot center dot N interactions in enol-imine form and (b) N-H center dot center dot center dot O interactions in keto-amine form are compared particularly. The theoretical vibrational frequencies have been found in good agreement with the corresponding experimental data. A study on the electronic and optical properties, absorption wavelengths, excitation energy, dipole moment, molecular electrostatic potential (MEP) and frontier molecular orbital energies are performed using DFT method. Additionally, geometry optimizations in solvent media were performed with the same level of theory by the polarizable continuum model (PCM). The effect of solvents on the tautomeric stability has been investigated. Mulliken Population Method and natural population analysis (NPA) have been studied. NBO analysis is carried out to picture the charge transfer between the localized bonds and lone pairs. The local reactivity of the molecule has been studied using the Fukui function. NLO properties related to polarizability and hyperpolarizability are also discussed. (C) 2015 Elsevier B.V. All rights reserved.
dc.description.sponsorshipFaculty of Arts and Sciences, Ondokuz Mayis University, Turkey (University Research Fund) [F.279]
dc.description.sponsorshipThe authors wish to acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the STOE IPDS 2 diffractometer (purchased under grant F.279 of the University Research Fund).
dc.identifier.doi10.1016/j.molstruc.2015.02.076
dc.identifier.endpage195
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84962467563
dc.identifier.scopusqualityQ1
dc.identifier.startpage183
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2015.02.076
dc.identifier.urihttps://hdl.handle.net/11486/6417
dc.identifier.volume1091
dc.identifier.wosWOS:000353610600027
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Bv
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectNatural population analysis (NPA)
dc.subjectFukui function analysis
dc.subjectNatural bond orbital analysis (NBO)
dc.subjectMulliken electronegativity
dc.titleTheoretical analysis (NBO, NPA, Mulliken Population Method) and molecular orbital studies (hardness, chemical potential, electrophilicity and Fukui function analysis) of (E)-2-((4-hydroxy-2-methylphenylimino)methyl)-3-methoxyphenol
dc.typeArticle

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