Journal of Physical Chemistry A, Vol.119, No.31, 8469-8475, 2015
Infrared-Driven Charge Transfer in Transition Metal B12F12 Clusters
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), Pd(II), Ag(I), Cd(II)) and the dodecafluorododecaboron dianion, B12F122-. 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).