Theoretical studies on the redox stimulated intramolecular isomerization in [Ru(pic)(tpy)(dmso)]+

This study describes the charge transfer mechanisms in the redox equilibrium of the molecular capacitor β-DiCC[Ni(dmit)2] by means of the DFT approach. Calculations on the DiCC and [Ni(dmit)2] fragments show that the ionic form β-DiCC + [Ni(dmit)2] -is more stable than the neutral form β-DiCC 0 [Ni(dmit)2] 0 by 6.27 kcal/mol, in agreement with a spontaneously reversible redox (charge transfer) process, as proposed from the experiments. Time Dependent DFT calculations have been also performed for the excited states searching. A doublet excited state D8, at 40.7 kcal/mol, has been found to be consistent with a photoinduced mechanism for the redox equilibrium within β-DiCC[Ni(dmit)2]. A detailed description of the transitions, electronic structure, and charge transfer is also presented.

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Insight into structure-property relationship of organometallic terpyridine wires: Combined theoretical and experimental study

Kozdra

Jacquet

Kargul

et al. 2022

Polyhedron

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Theoretical studies on the redox stimulated intramolecular isomerization in [Ru(pic)(tpy)(dmso)]+

Cited by 3 publications

References 19 publications

Density functional theory investigation of the ruthenium-catalyzed cycloisomerization of silicon-tethered 1,7-enynes

Density functional theory investigation of the ruthenium-catalyzed cycloisomerization of silicon-tethered 1,7-enynes

Characterization of charge transfer mechanisms in the molecular capacitor β-DiCC[Ni(dmit)2] using TD-DFT methods

Insight into structure-property relationship of organometallic terpyridine wires: Combined theoretical and experimental study

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