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Issue 47, 2014
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Accurate yet feasible computations of resonance Raman spectra for metal complexes in solution: [Ru(bpy)3]2+ as a case study

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Abstract

Herein we present a new and promising approach for the high-resolution modeling of vibrational resonance Raman spectra of metal complexes in solution. The model explicitly includes Duschinsky couplings, solvent effects, and anharmonic corrections in a computational tool able to treat large molecular systems containing transition metals.

Graphical abstract: Accurate yet feasible computations of resonance Raman spectra for metal complexes in solution: [Ru(bpy)3]2+ as a case study

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Publication details

The article was received on 16 Jul 2014, accepted on 22 Aug 2014 and first published on 27 Aug 2014


Article type: Communication
DOI: 10.1039/C4DT02151G
Author version available: Download Author version (PDF)
Citation: Dalton Trans., 2014,43, 17610-17614
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    Accurate yet feasible computations of resonance Raman spectra for metal complexes in solution: [Ru(bpy)3]2+ as a case study

    A. Baiardi, C. Latouche, J. Bloino and V. Barone, Dalton Trans., 2014, 43, 17610
    DOI: 10.1039/C4DT02151G

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