Infrared-Driven Charge Transfer in Transition Metal B₁₂F₁₂ Clusters

J Phys Chem A. 2015 Aug 6;119(31):8469-75. doi: 10.1021/acs.jpca.5b03932. Epub 2015 Jul 1.

Abstract

A combination of infrared multiple photon dissociation (IRMPD) spectroscopy and density functional theory calculations is used to investigate the structures and charge-transfer properties of clusters containing transition metals (TM = Co(II), Ni(II), Cu(I), Zn(II), Rh(III), Pd(II), Ag(I), Cd(II)) and the dodecafluorododecaboron dianion, B12F12(2-). In all cases, IRMPD resulted in transfer of electron density to the metal center and production of B12F12(-). Metals that exhibit the highest degree of charge transfer are found to induce reaction among the B12F12 cages, leading to production of BnFm (up to n = m = 24).