Diradical Character and Second Hyperpolarizability of Alkaline Earth Metal Inverse Sandwich Complexes Involving Cyclopentadienyl and Cyclooctatetraene Ligands

Abstract

Using strong-correlated quantum chemical calculations, we have revealed the relationship between diradical character y and second hyperpolarizability γ [third-order nonlinear optical (NLO) property] in alkaline earth metal inverse sandwich complexes, which have Mg or Ca atoms as an alkaline earth metal and a four-or eight-membered ring as an organic ligand (4-Mg, 4-Ca, 8-Mg, and 8-Ca). Through detailed analysis of diradical character with the valence configuration interaction (VCI) model, we have found that the higher period metal leads to a larger metal-metal distance with larger y value 0.8-0.9, while a larger ring size of organic ligand leads to smaller diradi- [a]

Diradical Character and Second Hyperpolarizability of Alkaline Earth Metal Inverse Sandwich Complexes Involving Cyclopentadienyl and Cyclooctatetraene Ligands

“…In the original article the erroneous term “cyclopentadienyl” (which occurs once in the title and six times in the text of the manuscript) should be corrected to read “cyclobutadienyl”, as the latter is the correct name for the ligand investigated. The title of the Front Cover and Cover Profile related to this manuscript should also be corrected.…”