Ab initio Hartree-Fock calculations on linear and second-order nonlinear optical properties of new acridine-benzothiazolylamine chromophores

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dc.contributor.authorAvci, Davut
dc.contributor.authorComert, Hueseyin
dc.contributor.authorAtalay, Yusuf
dc.date.accessioned2024-03-13T10:30:44Z
dc.date.available2024-03-13T10:30:44Z
dc.date.issued2008
dc.departmentİstanbul Beykent Üniversitesien_US
dc.description.abstractThe calculation of optimized molecular structure and molecular hyperpolarizability of four new acridine-benzothiazolylamine chromophores (1-4) [2-nitro-6-(piperid-1-yl) acridine (1), 6-(benzothiazol-2-yl-amino)-2-nitro-acridine (2), 6-(6-ethylcarboxylate-benzothiazol-2-yl-amino)-2-nitroacridine (3), 6-(6-(beta-hydroxyethyl-benzothiazol-2-yl-amino)-2-nitroacridine (4)] have been investigated using ab initio methods. Ab initio optimization were performed at the Hartree-Fock level using STO-3G basis set. The first hyperpolarizabilities have been calculated at the Hartree-Fock method with 6-31G and 6-311G basis sets using Gaussian 98W. In general, the first hyperpolarizability is dependent on the choice of method and basis set. To understand this phenomenon in the context of molecular orbital picture, we examined the frontier molecular orbital energies of all the molecules by using HF/6-31G, 6-311G levels. The polarizability, anisotropy of polarizability and ground state dipole moment of all the molecules have also been calculated. These acridine-benzothiazolylamine chromophores display significant second-order molecular nonlinearity, beta (60.2-137.0x10(-30) esu) and provide the basis for future design of efficient nonlinear optical materials having the acridine-benzothiazolylamine core.en_US
dc.identifier.doi10.1007/s00894-007-0258-8
dc.identifier.endpage169en_US
dc.identifier.issn1610-2940
dc.identifier.issue2en_US
dc.identifier.pmid18175157en_US
dc.identifier.scopus2-s2.0-38349075671en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage161en_US
dc.identifier.urihttps://doi.org/10.1007/s00894-007-0258-8
dc.identifier.urihttps://hdl.handle.net/20.500.12662/3516
dc.identifier.volume14en_US
dc.identifier.wosWOS:000252223800008en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.relation.ispartofJournal Of Molecular Modelingen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAb initio HFen_US
dc.subjectacridine-benzothiazolylamine chromophoresen_US
dc.subjectanisotropy of polarizabilityen_US
dc.subjecthyperpolarizabilityen_US
dc.subjectpolarizabilityen_US
dc.titleAb initio Hartree-Fock calculations on linear and second-order nonlinear optical properties of new acridine-benzothiazolylamine chromophoresen_US
dc.typeArticleen_US

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