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Title

A comparison of ground- and excited-state properties of [Ru(bz)2]2+ and bis(h6-benzene)ruthenium(II)p-toluenesulfonate using density functional theory

Authors
Gilardoni, François
Published in Journal of Computational Chemistry. 1999, vol. 20, no. 13, p. 1343-1353
Abstract The ground- and excited-state properties of both [Ru(bz)2]2+ and crystalline bis(6-benzene)ruthenium(II) p-toluenesulfonate are investigated using the density functional theory. A symmetry-based technique is employed to calculate the energies of the multiplet structure splitting of the singly excited triplet states. For the crystalline system, a Buckingham potential is introduced to describe the intermolecular interactions between the [Ru(bz)2]2+ system and its first shell of neighbor molecules. The overall agreement between experimental and calculated ground- and excited-state properties is good, as far as the absolute transition energies, the Stokes shift, and the geometry of the excited states are concerned. The calculated d-d excitation energies of the isolated cluster are typically 1000-2000 cm-1 too low. An energy lowering is obtained in a1ge1g(3E1g) excited state when the geometry of [Ru(bz)2]2+ is bent along the e1u Renner-Teller active coordinate. It vanishes as the crystal packing is taken into account.
Keywords Quantum chemical calculationsPhotophysical propertiesMultiplet structureIntermolecular interactionsJahn-Teller distortion
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Research group Groupe Weber
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GILARDONI, François et al. A comparison of ground- and excited-state properties of [Ru(bz)2]2+ and bis(h6-benzene)ruthenium(II)p-toluenesulfonate using density functional theory. In: Journal of Computational Chemistry, 1999, vol. 20, n° 13, p. 1343-1353. https://archive-ouverte.unige.ch/unige:2741

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Deposited on : 2009-09-21

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