A DFT and TD-DFT study on intermolecular charge transfer complexes of pyrene with phenothiazine and promazine

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dc.contributor.authorKinal A.
dc.contributor.authorAcar N.
dc.date.accessioned2019-10-27T08:34:47Z
dc.date.available2019-10-27T08:34:47Z
dc.date.issued2010
dc.departmentEge Üniversitesien_US
dc.description.abstractThe ground state thermodynamic stabilities of intermolecular charge transfer complexes between acceptor molecule pyrene and donor molecules phenothiazine and promazine have been investigated with DFT methods. Their vertical singlet-singlet transitions have been calculated and characterized employing TD-DFT methods, as well. In the ground state, pyrene forms slightly stable intermolecular complexes with phenothiazine and promazine in the gas phase. The phenothiazine-pyrene, [phtz-pyr], and promazine-pyrene, [pmz-pyr], complexes are 3.76 and 2.75 kcal/mol more stable compared to their reactants, respectively. For both of the complexes, the most probable four transitions belong to the local excitations (LE) within donor or acceptor molecules. However, the S0 › S1 transitions with excitation wavelengths of ?448 nm for [phtz-pyr] and ?425 nm for [pmz-pyr] are pure CT transitions between the frontier molecular orbitals of donor and acceptor molecules. The S0 › S2 transitions with an excitation wavelength of ?337 nm for [phtz-pyr] and ?345 nm for [pmz-pyr] are also CT transitions and the charge transfer occurring in the [pmz-pyr] complex is an n › ?* type while the character of CT transition in the [phtz-pyr] complex is purely ? › ?*. © 2010 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.theochem.2010.02.033
dc.identifier.endpage40en_US
dc.identifier.issn0166-1280
dc.identifier.issn0166-1280en_US
dc.identifier.issue01.Maren_US
dc.identifier.scopusqualityN/Aen_US
dc.identifier.startpage36en_US
dc.identifier.urihttps://doi.org/10.1016/j.theochem.2010.02.033
dc.identifier.urihttps://hdl.handle.net/11454/27110
dc.identifier.volume949en_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.relation.ispartofJournal of Molecular Structure: THEOCHEMen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectCharge transfer complexen_US
dc.subjectExcited stateen_US
dc.subjectPhenothiazineen_US
dc.subjectPromazineen_US
dc.subjectPyreneen_US
dc.subjectTD-DFT calculationsen_US
dc.titleA DFT and TD-DFT study on intermolecular charge transfer complexes of pyrene with phenothiazine and promazineen_US
dc.typeArticleen_US

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