Equatorial ligand effects on the diradical character dependence of the second hyperpolarizabilities of open-shell singlet transition-metal dinuclear complexes

Y. Inoue, T. Yamada, B. Champagne, M. Nakano

Research output: Contribution to journalArticlepeer-review

Abstract

We investigate the equatorial ligand effects on the diradical character (y) dependence of the longitudinal second hyperpolarizability (γ) of the Re(IV)F transition-metal dinuclear complex with different bond lengths using the spin-unrestricted coupled-cluster method. It is found that the equatorial ligands do not affect the intrinsic y-γ relationship nor the dσ-electron dominant contribution to the maximum γ (γ) observed in the bare dinuclear analogs but γ of Re(IV)F is about one order of magnitude larger than that of Re(IV).
Original languageEnglish
Pages (from-to)75-79
Number of pages5
JournalChemical Physics Letters
Volume570
DOIs
Publication statusPublished - 1 Jan 2013

Fingerprint

Dive into the research topics of 'Equatorial ligand effects on the diradical character dependence of the second hyperpolarizabilities of open-shell singlet transition-metal dinuclear complexes'. Together they form a unique fingerprint.

Cite this