In: Chemistry - A European Journal, 2007, vol. 13, no. 19, p. 5360 - 5377
Ground- and excited-state magnetic properties of recently characterized π-conjugated photomagnetic organic molecules are analyzed by the means of density functional theory (DFT). The systems under investigation are made up of an anthracene (An) unit primarily acting as a photosensitizer (P), one or two iminonitroxyl (IN) or oxoverdazyl (OV) stable organic radical(s) as the dangling spin...
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In: Comptes Rendus Chimie, 2006, vol. 9, no. 2, p. 226-239
An account of the performance of a modern and efficient approach to Density Functional Theory (DFT) for the prediction of the photophysical behavior of a series of Ru(II) and Os(II) complexes is given. The time-dependent-DFT method was used to interpret their electronic spectra. Two different types of compounds have been analyzed: (1) a complex undergoing a light induced isomerization of one of...
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In: International Journal of Quantum Chemistry, 2003, vol. 91, no. 3, p. 297-302
In this article, we propose a theoretical study of static and dynamic polarizability α, first hyperpolarizability β, and second hyperpolarizability γ of substituted (M)-tetrathia-[7]-helicenes. Both a semiempirical approach, in the case of static and dynamic properties, and density functional theory, in the case of static electric properties, were used. The nonlinear optical (NLO) properties...
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