Structure and Bonding of Simple Manganese‐Containing Compounds

Abstract

After a brief history of the discovery of the elemental manganese, and a description of its basic properties, the results previously obtained by quantum chemical calculations on different classes of small Mn compounds are reviewed. These include the dimer and clusters (Mn) n , hydrides MnH n , halogenides MnX n with X = F, Cl, Br, oxides Mn n O x , carbonyls Mn n (CO) x , half‐sandwich complexes CpMn(CO) n and sandwich complexes (Cp) 2 Mn and derivatives. The molecular properties considered range from the electronic structure to the spectroscopic and thermochemical parameters. Behaviour of Mn as a dopant in clusters is also presented.

A DFT modulated analysis of manganese doped graphene nanoribbons as a potential material for sensing of highly toxic gases CO, PH3 and SbH3

“…The ground state of high spin 6 S 5/2 is formed due to five half-filled, unpaired electrons in the third shell. The removal of the 4s and 3d electrons as well as the presence of varying occupancies play a crucial part in the electrical properties [28]. As per the literature studies, Mn is particularly preferred for adjusting band gaps, which can considerably enhance sensor response [29].…”