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Theoretical modelling of photoactive molecular systems: insights using the Density Functional Theory

Ciofini, Ilaria ; Lainé, Philippe P. ; Bedioui, Fethi ; Daul, Claude A. ; Adamo, Carlo

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...