Linear and nonlinear optical properties of a series of Ni-dithiolene derivatives
NAGIOS: RODERIC FUNCIONANDO

Linear and nonlinear optical properties of a series of Ni-dithiolene derivatives

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Linear and nonlinear optical properties of a series of Ni-dithiolene derivatives

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dc.contributor.author Serrano Andrés, Luis
dc.contributor.author Avramopoulos, Aggelos
dc.contributor.author Li, Jiabo
dc.contributor.author Labéguerie, Pierre
dc.contributor.author Bégué, Didier
dc.contributor.author Kellö, Vladimir
dc.contributor.author Papadopoulos, Manthos G.
dc.date.accessioned 2010-05-06T09:02:34Z
dc.date.available 2010-05-06T09:02:34Z
dc.date.issued 2009
dc.identifier.uri http://hdl.handle.net/10550/2370
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000131000013134312000001&idtype=cvips&prog=normal&doi=10.1063/1.3238234 en
dc.source SERRANO-ANDRÉS, Luis ; AVRAMOPOULOS, Aggelos ; LI, Jiabo ; LABÉGUERIE, Pierre ; BÉGUÉ, Didier ; KELLÖ, Vladimir ; PAPADOPOULOS, Manthos G. Linear and nonlinear optical properties of a series of Ni-dithiolene derivatives. En: Journal of Chemical Physics, 2009, vol. 131 en
dc.subject Ab initio calculations ; Electronic structure ; Nonlinear optics ; Optical materials ; Optical properties ; Organic compounds ; VB calculations en
dc.title Linear and nonlinear optical properties of a series of Ni-dithiolene derivatives en
dc.type info:eu-repo/semantics/article en
dc.type info:eu-repo/semantics/publishedVersion en
dc.subject.unesco UNESCO::FÍSICA::Química física en
dc.identifier.doi 10.1063/1.3238234 en
dc.description.abstractenglish Some linear and nonlinear optical (NLO) properties of Ni(SCH)4 and several of its derivatives have been computed by employing a series of basis sets and a hierarchy of methods (e.g., HF, DFT, coupled cluster, and multiconfigurational techniques). The electronic structure of Ni(SCH)4 has been also analyzed by using CASSCF/CASPT2, ab initio valence bond, and DFT methods. In particular we discuss how the diradicaloid character (DC) of Ni(SCH)4 significantly affects its NLO properties. The quasidegeneracy of the two lowest-energy singlet states 1 mathg and 1 math1u, the clear DC nature of the former, and the very large number of low-lying states enhance the NLO properties values. These particular features are used to interpret the NLO properties of Ni(SCH)4. The DC of the considered derivatives has been estimated and correlated with the NLO properties. CASVB computations have shown that the structures with Ni(II) are the dominant ones, while those with Ni(0) and Ni(IV) have negligible weight. The weights of the four diradical structures were discussed in connection with the weight of the structures, where all the electrons are paired. Comparative discussion of the properties of Ni(SCH)4 with those of tetrathia fulvalene demonstrates the very large effect of Ni on the properties of the Ni-dithiolene derivatives. A similar remarkable effect on the NLO properties is produced by one or two methyl or C3S groups. The considered Ni-dithiolene derivatives have exceptionally large NLO properties. This feature in connection with their other physical properties makes them ideal candidates for photonic applications. en
dc.description.private Luis.Serrano@uv.es en

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