Structures, stabilities and electronic properties of manganese oxyfluoride (MnO x F y ) species ( x + y = 1–4; x , y = 0–4).

In this work, a density functional survey on manganese oxyfluoride (MnOxFy) species forx+y= 1–4 is performed, in which an Mn atom interacts simultaneously with O as well as F atoms. The stabilities of all these species are established against dissociation to manganese oxides as well as fluorides and their relative stabilities are also discussed. It is revealed that the most favourable oxidation state of Mn is +4 in its oxyfluorides, same as in fluorides. For the first time, the superhalogen properties of MnOF3, MnO3F and MnO2F2species are introduced on the basis of their high electron affinities as compared to halogens. The interaction of MnO2F2superhalogen with an alkali metal (K) is considered via F atoms as well as O atoms which is similar to that in KF and leads to the formation of stable KMnO2F2complex. Thus, this study is expected to motivate theorist to design a new series of superhalogen species using transition metals with mixed F and O ligands, as well as experimentalists to synthesise such novel complex compounds. [ABSTRACT FROM AUTHOR]