Autor segons l'article: Saureu, S. De Graaf, C.
Departament: Química Física i Inorgànica
Resum: Solvent effects on the vertical excitations of complexes with spin crossover are studied with CASPT2 and time-dependent DFT techniques. The geometry of the [Fe(phen)3]2+ complex was optimized with DFT using the PBE0 functional, and subsequently, the absorption spectrum was calculated with CASPT2. The spectrum is in good agreement with experiment and the effects of the solvent were found to be small as long as the symmetry of the complex is maintained. The on-set of the MLCT band was found to be shifted by 0.4 eV, which we attribute to the lack of thermal motion in our treatment. The large solvent effects on some of the excitations in trans (Cl)-Ru (bpy) Cl2(CO)2 are reproduced both with TD-DFT and CASPT2 through a COSMO or PCM treatment of the solvent.
Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 0021-9606
Pàgina final: 66
Volum de revista: 428
Versió de l'article dipositat: info:eu-repo/semantics/submittedVersion
Enllaç font original: http://www.sciencedirect.com/science/article/pii/S0301010413004072
URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
DOI de l'article: 10.1016/j.chemphys.2013.11.002
Entitat: Universitat Rovira i Virgili.
Any de publicació de la revista: 2014
Pàgina inicial: 59
Repositori URV