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dc.contributor.authorOprea, C. I.en
dc.contributor.authorDumbravǎ, A.en
dc.contributor.authorMoscalu, F.en
dc.contributor.authorNicolaïdes, Andrew N.en
dc.contributor.authorGîrţu, M. A.en
dc.creatorOprea, C. I.en
dc.creatorDumbravǎ, A.en
dc.creatorMoscalu, F.en
dc.creatorNicolaïdes, Andrew N.en
dc.creatorGîrţu, M. A.en
dc.description.abstractWe report Density Functional Theory (DFT) calculations providing the geometrical and electronic structures, as well as the vibrational and optical properties of the homologous series of Pt-pyramidalized olefin complexes (CH2)n-(C8H10)Pt(PH 3)2, where n = 0, 1, and 2, in their neutral and oxidized states. All complexes were geometry optimized for the singlet ground state in vacuum using DFT methods with B3LYP exchange-correlation functional and the Effective Core Potential LANL2DZ basis set, within the frame of Gaussian03 quantum chemistry package. We find the coordination geometry of Pt to be distorted square planar, with dihedral angles ranging from 0°, for n = 0 and 1, which have C2v symmetry to 3.4°, for n = 2 with C2 symmetry. The Mulliken charge analysis allows a discussion of the oxidation state of the Pt ion. Electronic transitions were calculated at the same level of theory by means of Time Dependant-DFT. For n = 2 the electronic absorption bands are located in the UV region of the spectrum, the transitions being assigned to metal to ligand charge transfers. The relevance of these Pt-based compounds as possible pigments for dye-sensitized solar cells is discussed. © 2009 American Institute of Physics.en
dc.sourceAIP Conference Proceedingsen
dc.source7th International Conference of the Balkan Physical Unionen
dc.subjectElectronic structureen
dc.subjectDensity functional theoryen
dc.subjectInfrared and optical spectraen
dc.subjectTime dependent DFTen
dc.titleDFT study of optical properties of Pt-based complexesen
dc.description.endingpage1203 Σχολή Θετικών και Εφαρμοσμένων Επιστημών / Faculty of Pure and Applied SciencesΤμήμα Χημείας / Department of Chemistry
dc.type.uhtypeConference Objecten
dc.description.notes<p>Conference code: 79345en
dc.description.notesCited By :1</p>en

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