CASPT2 Potential Energy Curves for NO Dissociation in a Ruthenium Nitrosyl Complex.
Molecules
; 25(11)2020 Jun 04.
Article
em En
| MEDLINE
| ID: mdl-32512777
ABSTRACT
Ruthenium nitrosyl complexes are fascinating photoactive compounds showing complex photoreactivity, such as NâO linkage photoisomerism and NO photorelease. This dual photochemical behavior has been the subject of many experimental studies in order to optimize these systems for applications as photoswitches or therapeutic agents for NO delivery. However, despite recent experimental and computational studies along this line, the underlying photochemical mechanisms still need to be elucidated for a more efficient design of these systems. Here, we present a theoretical contribution based on the calculations of excited-state potential energy profiles for NO dissociation in the prototype trans-[RuCl(NO)(py)4]2+ complex at the complete active space second-order perturbation theory (CASPT2). The results point to a sequential two-step photon absorption photorelease mechanism coupled to partial photoisomerization to a side-on intermediate, in agreement with previous density functional theory calculations.
Palavras-chave
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Compostos Organometálicos
/
Fotoquímica
/
Teoria Quântica
/
Rutênio
/
Óxido Nítrico
/
Compostos Nitrosos
Idioma:
En
Ano de publicação:
2020
Tipo de documento:
Article
País de afiliação:
França