Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach

Physical Chemistry Chemical Physics : PCCP
Ana P de Lima BatistaSérgio E Galembeck

Abstract

A complete state-averaged active space self-consistent field (SA-CASSCF) calculation by means of the SA-CASSCF(18,14)-in-BP86 Miller-Manby embedding approach was performed to explore the ground and excited electronic states of the trans-[RuCl(NO)(NH3)4]2+ complex. Insights into the NO photodissociation mechanism and Ru-NO bonding properties are provided. In addition, spin-orbit (SO) interactions were taken into account to describe and characterize the spin-forbidden transitions observed at the low-energy regions of the trans-[RuCl(NO)(NH3)4]2+ UV-Vis spectrum. The SA-CASSCF(18,14)-in-BP86 electronic spectrum is in great agreement with the experimental data of Schreiner [Schreiner et al., Inorg. Chem., 1972, 11, 880].

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jun 15, 1986·Physical Review. B, Condensed Matter·J P Perdew
Apr 11, 2002·Chemical Reviews·Peter C Ford, Ivan M Lorkovic
Apr 11, 2002·Chemical Reviews·Peng George WangAdam J Janczuk
Oct 10, 2002·Journal of the American Chemical Society·Andreas DreuwMartin Head-Gordon
Mar 12, 2004·Annual Review of Physical Chemistry·M W Schmidt, M S Gordon
Jul 26, 2006·The Journal of Chemical Physics·Thomas M Henderson
Feb 21, 2007·The Journal of Physical Chemistry. B·Maria JaworskaPawel M Kozlowski
Apr 7, 2007·The Journal of Chemical Physics·Kirk A PetersonHermann Stoll
Apr 17, 2008·The Journal of Chemical Physics·Dominika Zgid, Marcel Nooijen
Apr 17, 2008·The Journal of Chemical Physics·Debashree GhoshGarnet Kin-Lic Chan
Sep 4, 2008·Physical Chemistry Chemical Physics : PCCP·André Severo Pereira GomesLucas Visscher
Dec 22, 2009·Dalton Transactions : an International Journal of Inorganic Chemistry·Alexis D Ostrowski, Peter C Ford
Oct 1, 2008·Coordination Chemistry Reviews·Michael J Rose, Pradip K Mascharak
Jan 14, 2011·Physical Chemistry Chemical Physics : PCCP·Konrad H Marti, Markus Reiher
Mar 3, 2011·Accounts of Chemical Research·Nicole L Fry, Pradip K Mascharak
Mar 17, 2011·The Journal of Chemical Physics·Yuri Alexandre AotoFernando R Ornellas
Aug 27, 2011·Chemical Reviews·Mark S GordonLyudmila V Slipchenko
Mar 6, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Nicole L Fry, Pradip K Mascharak
Aug 21, 2012·Journal of Chemical Theory and Computation·Frederick R ManbyThomas F Miller
Feb 19, 2013·Nitric Oxide : Biology and Chemistry·Peter C Ford
Jul 19, 2013·The Journal of Chemical Physics·Taylor A BarnesThomas F Miller
Apr 22, 2014·Inorganic Chemistry·Leon Freitag, Leticia González
May 9, 2014·Accounts of Chemical Research·Spencer R PruittMark S Gordon
May 17, 2014·The Journal of Chemical Physics·Jason D GoodpasterThomas F Miller
May 31, 2014·Accounts of Chemical Research·Florian LibischEmily A Carter
Oct 8, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Csaba DadayClaudia Filippi
Feb 2, 2015·The Journal of Chemical Physics·Thomas DresselhausMarkus Reiher
Mar 15, 2015·Physical Chemistry Chemical Physics : PCCP·Leon FreitagLeticia González
Apr 9, 2015·Chemical Reviews·Lung Wa ChungKeiji Morokuma
Jul 17, 2015·The Journal of Chemical Physics·Simon J BennieFrederick R Manby
May 14, 2013·Journal of Chemical Theory and Computation·Csaba DadayClaudia Filippi
Feb 14, 2012·Journal of Chemical Theory and Computation·Wanyi JiangAngela K Wilson
Dec 9, 2015·Journal of Chemical Theory and Computation·Jiaqi WangAngela K Wilson
Dec 15, 2015·Physical Chemistry Chemical Physics : PCCP·Frédéric GuéganChristophe Morell
Feb 3, 2016·Inorganic Chemistry·Srinivasan RamakrishnanChristopher E D Chidsey
Jun 22, 2016·Nature Chemistry·Subhra Samanta, Nicolai Lehnert
Jun 22, 2016·Nature Chemistry·Shiyu ZhangTimothy H Warren
Jul 11, 2016·The Journal of Chemical Physics·Garnet Kin-Lic ChanSteven R White
Dec 21, 2016·Accounts of Chemical Research·Qiming Sun, Garnet Kin-Lic Chan
Jan 18, 2017·Journal of Chemical Theory and Computation·Leon FreitagMarkus Reiher

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Citations

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May 7, 2021·Journal of Chemical Theory and Computation·Hong-Zhou YeTroy Van Voorhis
Jul 2, 2021·Journal of Chemical Theory and Computation·Giovanni Macetti, Alessandro Genoni
Sep 28, 2017·Journal of Chemical Theory and Computation·Yuri A AotoAntonio G S de Oliveira-Filho
Apr 11, 2019·Accounts of Chemical Research·Sebastian J R LeeThomas F Miller
Aug 27, 2019·Journal of Chemical Theory and Computation·Hayley R PetrasJames J Shepherd
Jul 26, 2018·Chemical Reviews·Soumen GhoshDonald G Truhlar
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