CASPT2 Potential Energy Curves for NO Dissociation in a Ruthenium Nitrosyl Complex.

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
Francesco TalottaMartial Boggio-Pasqua

Abstract

Ruthenium nitrosyl complexes are fascinating photoactive compounds showing complex photoreactivity, such as N→O 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.

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Citations

Feb 5, 2021·Dalton Transactions : an International Journal of Inorganic Chemistry·Artem A MikhailovGennadiy A Kostin
Aug 4, 2021·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Artem A MikhailovGennadiy A Kostin
Jul 8, 2020·Journal of Chemical Theory and Computation·Francesco TalottaFederica Agostini

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Software Mentioned

ANO
CAM
OpenMolcas
CASSCF
MS
CASPT2

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