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A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes.
- Source :
-
Molecules (Basel, Switzerland) [Molecules] 2017 Oct 06; Vol. 22 (10). Date of Electronic Publication: 2017 Oct 06. - Publication Year :
- 2017
-
Abstract
- 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] <superscript>2+</superscript> , trans -[RuBr(NO)(py)₄] <superscript>2+</superscript> , 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.<br />Competing Interests: The authors declare no conflict of interest.
Details
- Language :
- English
- ISSN :
- 1420-3049
- Volume :
- 22
- Issue :
- 10
- Database :
- MEDLINE
- Journal :
- Molecules (Basel, Switzerland)
- Publication Type :
- Academic Journal
- Accession number :
- 28984831
- Full Text :
- https://doi.org/10.3390/molecules22101667