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Article

Controlling the Lifetime of the Triplet MLCT State in Fe(II) Polypyridyl Complexes through Ligand Modification

1
Departament de Química Física i Inorgànica Universitat Rovira i Virgili Marcel·lí Domingo 1, 43007 Tarragona, Spain
2
Institució Catalana de Recerca i Estudis Avançats (ICREA), Passeig Lluís Companys 23, 08010 Barcelona, Spain
*
Author to whom correspondence should be addressed.
Received: 31 December 2019 / Revised: 10 February 2020 / Accepted: 13 February 2020 / Published: 20 February 2020
(This article belongs to the Special Issue Novel Ligand Design in Coordination Compounds)
A computational study is presented in which two strategies of ligand modifications have been explored to invert the relative energy of the metal-to-ligand charge transfer (MLCT) and metal-centered (MC) state in Fe(II)-polypyridyl complexes. Replacing the bipyridines by stronger σ donors increases the ligand-field strength and pushes the MC state to higher energy, while the use of ligands with a larger π conjugation leads to lower MLCT energies. View Full-Text
Keywords: photo deactivation; Fe(II) complexes; ab initio calculations; intersystem crossing; ultrafast decay; excited state lifetime photo deactivation; Fe(II) complexes; ab initio calculations; intersystem crossing; ultrafast decay; excited state lifetime
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MDPI and ACS Style

Wu, J.; Alías, M.; de Graaf, C. Controlling the Lifetime of the Triplet MLCT State in Fe(II) Polypyridyl Complexes through Ligand Modification. Inorganics 2020, 8, 16. https://0-doi-org.brum.beds.ac.uk/10.3390/inorganics8020016

AMA Style

Wu J, Alías M, de Graaf C. Controlling the Lifetime of the Triplet MLCT State in Fe(II) Polypyridyl Complexes through Ligand Modification. Inorganics. 2020; 8(2):16. https://0-doi-org.brum.beds.ac.uk/10.3390/inorganics8020016

Chicago/Turabian Style

Wu, Jianfang; Alías, Marc; de Graaf, Coen. 2020. "Controlling the Lifetime of the Triplet MLCT State in Fe(II) Polypyridyl Complexes through Ligand Modification" Inorganics 8, no. 2: 16. https://0-doi-org.brum.beds.ac.uk/10.3390/inorganics8020016

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