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The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes

[Image: see text] This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary approaches. From electronic structure methods su...

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Detalles Bibliográficos
Autores principales: Zobel, J. Patrick, González, Leticia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8397362/
https://www.ncbi.nlm.nih.gov/pubmed/34467353
http://dx.doi.org/10.1021/jacsau.1c00252
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author Zobel, J. Patrick
González, Leticia
author_facet Zobel, J. Patrick
González, Leticia
author_sort Zobel, J. Patrick
collection PubMed
description [Image: see text] This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary approaches. From electronic structure methods suitable to describe transition metal complexes to approaches able to simulate their nuclear dynamics under the effect of light, we give particular attention to build a bridge between theory and experiment by critically discussing the different models commonly adopted in the interpretation of spectroscopic experiments and the simulation of particular observables. Thereby, we review all the studies of excited-state dynamics on transition metal complexes, both in gas phase and in solution from reduced to full dimensionality.
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spelling pubmed-83973622021-08-30 The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes Zobel, J. Patrick González, Leticia JACS Au [Image: see text] This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary approaches. From electronic structure methods suitable to describe transition metal complexes to approaches able to simulate their nuclear dynamics under the effect of light, we give particular attention to build a bridge between theory and experiment by critically discussing the different models commonly adopted in the interpretation of spectroscopic experiments and the simulation of particular observables. Thereby, we review all the studies of excited-state dynamics on transition metal complexes, both in gas phase and in solution from reduced to full dimensionality. American Chemical Society 2021-07-23 /pmc/articles/PMC8397362/ /pubmed/34467353 http://dx.doi.org/10.1021/jacsau.1c00252 Text en © 2021 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Zobel, J. Patrick
González, Leticia
The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes
title The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes
title_full The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes
title_fullStr The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes
title_full_unstemmed The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes
title_short The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes
title_sort quest to simulate excited-state dynamics of transition metal complexes
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8397362/
https://www.ncbi.nlm.nih.gov/pubmed/34467353
http://dx.doi.org/10.1021/jacsau.1c00252
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