A combined quantum-chemical and matrix-isolation study on molecular manganese fluorides

Abstract

Molecular manganese fluorides were studied using quantum-chemical calculations at DFT and CCSD(T) levels and experimentally by matrix-isolation techniques. They were prepared by co-deposition of IR-laser ablated elemental manganese or manganese trifluoride with F2 in an excess of Ne, Ar, or N2 or with neat F2 at 5-12 K. New IR bands in the Mn-F stretching region are detected and assigned to matrix-isolated molecular MnFx (x = 1-3).