Journal
MOLECULES
Volume 22, Issue 10, Pages -Publisher
MDPI
DOI: 10.3390/molecules22101667
Keywords
photoisomerization; photochromism; computational photochemistry; density functional theory
Funding
- ITN-EJD-TCCM PhD Fellowship as part of Marie Sklodowska-Curie Actions (European Union's Horizon research and innovation programme under Marie Curie Sklodowska-Curie) [642294]
Ask authors/readers for more resources
Ruthenium nitrosyl complexes are fascinating versatile photoactive molecules that can either undergo NO linkage photoisomerization or NO photorelease. The photochromic response of three ruthenium mononitrosyl complexes, trans-[RuCl(NO)(py)(4)](2+), trans-[RuBr(NO)(py)(4)](2+), and trans-(Cl, Cl)[RuCl2(NO)(tpy)](+), has been investigated using density functional theory and time-dependent density functional theory. The N to O photoisomerization pathways and absorption properties of the various stable and metastable species have been computed, providing a simple rationalization of the photoconversion trend in this series of complexes. The dramatic decrease of the N to O photoisomerization efficiency going from the first to the last complex is mainly attributed to an increase of the photoproduct absorption at the irradiation wavelength, rather than a change in the photoisomerization pathways.
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