Electronic and structural data of 4’-substituted bis(2,2’;6’2’’-terpyridine)manganese in mono-, bis-, tris- and tetra-cationic states from DFT calculations

Abstract

This data article provides density functional theory calculated structural (bond lengths and angles, coordinates of optimized geometries) and electronic (Mulliken spin population and character of frontier molecular orbitals) data of a series of 4’-substituted bis(2,2’;6’2’’-terpyridine)manganese complexes in four different oxidation states. The bis-cationic (n = 2) [Mn(tpy)₂]²⁺ complexes are experimentally well known (Sjödin et al., 2008), while little or none experimental structural data of the <i>tetra</i>-cationic (n = 4, Romain et al., 2009, 2009), <i>tris</i>-cationic (n = 3, Romain et al., 2009) and <i>mono-</i>cationic (n = 1, Wang et al., 2014) [Mn(tpy)₂]ⁿ⁺ complexes are available. For more insight into the provided data, see related research article “Redox chemistry of bis(terpyridine)manganese(II) complexes – a molecular view” (Conradie, 2022).