Raising the HOMO level of the [<i>closo</i>-B₁₀H₁₀]^2- anion: apical alkyl derivatives for modern materials.

ABSTRACT: The HOMO energy of the [closo-B₁₀H₁₀]^2- anion is increased by placing one or two alkyl groups at the apical positions of the cluster. To accomplish this, a Pd(0) catalysed C-B cross coupling reaction of RZnCl and mono- or diiodo cluster derivatives was developed. DFT results show that these iodo derivatives are the most challenging substrates among typical closo-borane iodides characterised by the highest B-I bond strength and associated the largest σ* MO energy. The most effective catalyst for the B-I coupling reaction was BrettPhosPd-G3, which gave the alkylated products in high yields. The alkyl effect on the {B₁₀} cluster geometry was demonstrated with single crystal XRD and correlation analyses. The electronic properties of the

SUBMITTER: Jakubowski R 

PROVIDER: S-EPMC12642937 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature