title: Ground and excited state properties of new porphyrin based dyads: a combined theoretical and experimental study.
abstract: The properties of the ground and excited states of several porphyrins appended with external chelates coordinated to ruthenium-bisbipyridine units are reported. The important modification of the absorption spectrum upon coordination with the ruthenium complex showed that a significant electronic communication between the two subunits was present in the ground state. Experimental results were compared with quantum chemistry calculations performed at density functional theory and time-dependent density functional theory level. The influence of the exchange-correlation functional on the quality of the computed absorption spectrum is shown, and the better behavior of hybrid functionals over long-range corrected ones was rationalized. The excited states topology analysis, performed using natural transition orbitals, gave a more evident confirmation of the communication between the subunits and showed that these new compounds can be promising as dyes in dye-sensitized solar cells.
authors.affiliation: Groupe SOR, SRSMC, Université de Lorraine Nancy et CNRS, Faculté des Sciences, Boulevard des Aiguillettes, F-54506 Vandoeuvre-Lès-Nancy, France.
authors.forename: Fabien
authors.initials: F
authors.lastname: Lachaud
authors.forename: Christophe
authors.initials: C
authors.lastname: Jeandon
authors.forename: Marc
authors.initials: M
authors.lastname: Beley
authors.forename: Romain
authors.initials: R
authors.lastname: Ruppert
authors.forename: Philippe C
authors.initials: PC
authors.lastname: Gros
authors.forename: Antonio
authors.initials: A
authors.lastname: Monari
authors.forename: Xavier
authors.initials: X
authors.lastname: Assfeld