Theoretical Investigation of Phosphinidene Oxide Polypyridine Ruthenium(II) Complexes: Toward the Design of a New Class of Photochromic Compounds.

Olivier Vieuxmaire 1 Rémi Piau 1 Fabienne Alary 1 Jean-Louis Heully 1 Pierre Sutra 2 Alain Igau 2 Martial Boggio-Pasqua 1
1 PTC - Photochimie théorique et computationnelle (LCPQ)
LCPQ - Laboratoire de Chimie et Physique Quantiques
2 LCC - Laboratoire de chimie de coordination
Abstract : A DFT-based computational study performed in the gas phase and in acetonitrile on polypyridine ruthenium isomer complexes [Ru(tpy)(bpy)(POPh)](2+) and [Ru(tpy)(bpy)(OPPh)](2+) (bpy = 2,2'-bipyridine, tpy = 2,2':6',2″-terpyridine, Ph = phenyl) predicts that they constitute a prototype for a new family of inorganic photochromic systems. The two isomers are found to absorb in different spectral regions to excited states that are connected adiabatically through a thermodynamically and kinetically favorable triplet potential energy profile. Nonadiabatic routes were identified and shown to be preferable over the adiabatic mechanism. The reverse isomerization reaction is found to be achievable only thermally. The current predictive work will be of prime importance to experimentalists for the design of new inorganic phosphorus-based compounds with attractive photochromic properties.
Document type :
Journal articles
Complete list of metadatas
https://hal.archives-ouvertes.fr/hal-00915275
Contributor : Martial Boggio-Pasqua <>
Submitted on : Friday, December 6, 2013 - 11:50:58 PM
Last modification on : Friday, January 10, 2020 - 9:10:15 PM

Identifiers

Collections

CNRS | IRSAMC | LCPQ | LCPQ_PTC | LCC | INC-CNRS | UNIV-TLSE3 | INSA-TOULOUSE

Citation

Olivier Vieuxmaire, Rémi Piau, Fabienne Alary, Jean-Louis Heully, Pierre Sutra, et al.. Theoretical Investigation of Phosphinidene Oxide Polypyridine Ruthenium(II) Complexes: Toward the Design of a New Class of Photochromic Compounds.. Journal of Physical Chemistry A, American Chemical Society, 2013, 117 (48), pp.12821-30. ⟨10.1021/jp408898n⟩. ⟨hal-00915275⟩

Export

BibTeX TEI DC DCterms EndNote

Share

Metrics

Record views

241

CONTACT

scd.ao@univ-tlse3.fr