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Issue 40, 2017
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Excited-states of a rhenium carbonyl diimine complex: solvation models, spin–orbit coupling, and vibrational sampling effects

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Abstract

We present a quantum-chemical investigation of the excited states of the complex [Re(CO)3(Im)(Phen)]+ (Im = imidazole; Phen = 1,10-phenanthroline) in solution including spin–orbit couplings and vibrational sampling. To this aim, we implemented electrostatic embedding quantum mechanics/molecular mechanics (QM/MM) in the Amsterdam Density Functional program suite, suitable for time-dependent density functional calculations including spin–orbit couplings. The new implementation is employed to simulate the absorption spectrum of the complex, which is compared to the results of implicit continuum solvation and frozen-density embedding. Molecular dynamics simulations are used to sample the ground state conformations in solution. The results demonstrate that any study of the excited states of [Re(CO)3(Im)(Phen)]+ in solution and their dynamics should include extensive sampling of vibrational motion and spin–orbit couplings.

Graphical abstract: Excited-states of a rhenium carbonyl diimine complex: solvation models, spin–orbit coupling, and vibrational sampling effects

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Publication details

The article was received on 28 Jul 2017, accepted on 28 Sep 2017 and first published on 29 Sep 2017


Article type: Paper
DOI: 10.1039/C7CP05126C
Citation: Phys. Chem. Chem. Phys., 2017,19, 27240-27250
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    Excited-states of a rhenium carbonyl diimine complex: solvation models, spin–orbit coupling, and vibrational sampling effects

    S. Mai, H. Gattuso, M. Fumanal, A. Muñoz-Losa, A. Monari, C. Daniel and L. González, Phys. Chem. Chem. Phys., 2017, 19, 27240
    DOI: 10.1039/C7CP05126C

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