Electronic interactions in oligoferrocenes with cationic, neutral and anionic four-coordinate boron bridges

Electronic interactions in oligoferrocenes with cationic, neutral and anionic four-coordinate boron bridges.

Dinuclear and trinuclear ferrocene complexes {[Fc2BMe2]Li, [Fc-BMe2-fc-BMe2-Fc]Li2, Fc2B(pyind), [Fc2B(bipy)]PF6, [Fc-B(bipy)-fc-B(bipy)-Fc](PF6)2} bearing anionic, uncharged, and cationic four-coordinate boron bridges have been synthesized (Fc: ferrocenyl; fc: 1,1'-ferrocenylene; pyind: 5-fluoro-2-(2'-pyridyl)indolyl; bipy: 2,2'-bipyridyl). The molecular structures of [Fc2BMe2]Li(12-crown-4)2,...

Electronic communication in oligonuclear ferrocene complexes with anionic four-coordinate boron bridges.

The di- and trinuclear ferrocene species Li[Fc-BPh(2)-Fc] (Li[]) and Li(2)[Fc-BPh(2)-fc-BPh(2)-Fc] (Li(2)[]) have been investigated with regard to their electrochemical properties and the degree of intervalence charge-transfer after partial oxidation. Li[] shows two distinct one-electron redox waves for its chemically equivalent ferrocenyl substituents in the cyclic voltammogram (E(1/2) = -0.38...

An ab initio study of the electronic structure of the boron oxide neutral (BO), cationic (BO⁺), and anionic (BO⁻) species.

The BO neutral, cationic, and anionic molecular species have been painstakingly studied through multireference configuration interaction and single reference coupled cluster methods employing basis sets of quintuple cardinality. Potential energy curves have been constructed for 38 (BO), 37 (BO(+)), and 12 (BO(-)) states and the usual molecular parameters have been extracted most of which are in...

Interactions between Cationic Starch and Anionic Surfactants

A Theoretical Study of Electronic and Vibrational Properties of Neutral, Cationic, and Anionic B24 Clusters

The equilibrium geometries, electronic and vibrational properties, and static polarizability of B24, B24 , and B24 clusters are reported here. First-principles calculations based on density functional theory predict the staggered double-ring configuration to be the ground state for B24, B24 , and B24 , in contrast to the quasi-planar structure observed in small neutral and ionized Bn clusters w...