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:
SUBMITTER: Baiardi A
PROVIDER: S-EPMC4627507 | biostudies-literature | 2014 Dec
REPOSITORIES: biostudies-literature
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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.
Baiardi Alberto A Latouche Camille C Bloino Julien J Barone Vincenzo V
Dalton transactions (Cambridge, England : 2003) 20141201 47
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. ...[more]
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