4.4 Article

Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes?

期刊

JOURNAL OF MOLECULAR MODELING
卷 22, 期 11, 页码 -

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SPRINGER
DOI: 10.1007/s00894-016-3138-2

关键词

Computational study; DFT; Ruthenium complexes; Photorelease; Nitrosyl; Photoisomerization pathway; Chain-of-states method; Bond dissociation energy

资金

  1. CALMIP [2015-P1133]

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The factors that explain the competition between intramolecular NO linkage photoisomerization and NO photorelease in five ruthenium nitrosyl complexes were investigated. By applying DFT-based methods, it was possible to characterize the ground states and lowest triplet potential energy surfaces of these species, and to establish that both photoisomerization and photorelease processes can occur in the lowest triplet state of each species. This work highlights the crucial role of the sideways-bonded isomer, a metastable state also known as the MS2 isomer, in the photochemical loss of NO, while the results obtained also indicate that the population of the triplet state of this isomer is compulsory for both processes and show how photoisomerization and photorelease interfere.

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