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 tetra-cationic (n = 4, Romain et al., 2009, 2009), tris-cationic (n = 3, Romain et al., 2009) and mono-cationic (n = 1, Wang et al., 2014) [Mn(tpy)₂]ⁿ⁺ complexes are available. For more insight into

SUBMITTER: Conradie J 

PROVIDER: S-EPMC9092895 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature