Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 1, Issue 12, Pages 1830-1835Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz100548m
Keywords
-
Categories
Funding
- Swiss National Science Foundation [200020-125175]
- MAGMANet NoE of the European Union [NMP3-CT-2005-515767-2]
- Swiss National Supercomputing Centre (CSCS) [ID 103]
Ask authors/readers for more resources
The mechanism of the photoinduced low-spine -> high-spin spin, crossover is activley being investigated in Fe(II) complexes in solution using ultrafast spectroscopies. These studies accurately inform on the reaction coordinate of the Fe(II) chromophore upon photoexcitation. However, they leave open questions regarding the role of the solvent. Here, we report the description from a fully ab initio molecular dynamics study of the structure of [Fe(bpy)(3)](2+) in water and of the organization of its solvation shell in the low-spin and the high-spin states. In particular the low-spin -> high spin change of states is shown to be accompanied (i) by a 0.191 A lengthening of the Fe-N bond. Furthermore, our results suggest that about two water molecules are expelled form the first solvation shell of [Fe(bpy)(3)](2+), which consists of water molecules intercalated between the bpy ligands.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available