Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 112, Issue 50, Pages 12975-12979Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp803313x
Keywords
-
Ask authors/readers for more resources
Two noninnocent ligands are theoretically studied using wave function based methods to demonstrate their ability to undergo singlet-triplet transition under the effect of an external charge mimicking the electrostatic role of a metal ion. It is shown that the singlet-triplet energy difference is very sensitive to the metal ion charge which tunes the HOMO-LUMO energy difference of these ligands. While the latter is reduced as the charge is enhanced in the glyoxal-bis-(2-mercaptoanil) (gma) ligand, it is increased in the bis(imino)pyridine diradical ligand. This result shows a strong analogy with the crystal field theory, interchanging the roles played by the metal ion and the ligand. As the metal ion is explicitly treated in the Fe(gma)CN complex, this analogy can be pushed further resulting in a metal field theory conceptualization.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available