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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.citation	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.identifier.uri	http://hdl.handle.net/10550/2370
dc.description.abstract	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_US
dc.language.iso	en	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	journal article	es_ES
dc.subject.unesco	UNESCO::FÍSICA::Química física	en
dc.identifier.doi	10.1063/1.3238234	en
dc.type.hasVersion	VoR	es_ES
dc.identifier.url	http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000131000013134312000001&idtype=cvips&prog=normal&doi=10.1063/1.3238234	en