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

被引：10

作者：

Wu, Jianfang ^{[1
]}

Alias, Marc ^{[1
]}

de Graaf, Coen ^{[1
,2
]}

机构：

[1] Univ Rovira & Virgili, Dept Quim Fis & Inorgan, Marcelli Domingo 1, E-43007 Tarragona, Spain

[2] ICREA, Passeig Lluis Co 23, Barcelona 08010, Spain

来源：

INORGANICS | 2020年 / 8卷 / 02期

关键词：

photo deactivation; Fe(II) complexes; ab initio calculations; intersystem crossing; ultrafast decay; excited state lifetime; INDUCED SPIN-CROSSOVER; TRANSITION-METAL-COMPLEXES; STRUCTURAL DYNAMICS; BASIS-SETS; PHOSPHINE COMPLEXES; CRYSTAL-STRUCTURE; IRON PORPHYRINS; HARTREE-FOCK; CHARGE; QUANTUM;

D O I：

10.3390/inorganics8020016

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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 sigma donors increases the ligand-field strength and pushes the MC state to higher energy, while the use of ligands with a larger pi conjugation leads to lower MLCT energies.

引用

页数：17

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