Computational study of iron(II) systems containing ligands with nitrogen heterocyclic groups

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Authors
Kirgan, Robert A.
Rillema, D. Paul
Advisors
Issue Date
2007-12-20
Type
Article
Keywords
Research Projects
Organizational Units
Journal Issue
Citation
The journal of physical chemistry. A. 2007 Dec 20; 111(50): 13157-62.
Abstract

Density functional theory (DFT) calculations show the higher energy HOMO (highest occupied molecular orbital) orbitals of four iron(II) diimine complexes are metal centered and the lower energy LUMO (lowest unoccupied molecular orbitals) are ligand centered. The energy of the orbitals correlates with electrochemical redox potentials of the complexes. Time-dependent density functional theory (TDDFT) calculations reveal ligand centered (LC) and metal-to-ligand charge transfer (MLCT) at higher energy than experimentally observed. TDDFT calculations also reveal the presence of d-d transitions which are buried under the MLCT and LC transitions. The difference in chemical and photophysical behavior of the iron complexes compared to that of their ruthenium analogues is also addressed.

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Publisher
American Chemical Society
Journal
Book Title
Series
The journal of physical chemistry. A
J Phys Chem A
PubMed ID
DOI
ISSN
1089-5639
EISSN