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

Data in Brief

Jeanet Conradie¹ 

[1] Department of Chemistry, University of the Free State, P.O. Box 339, Bloemfontein 9300, South Africa;

关键词: Bis(terpyridine)manganese;    Broken symmetry;    Jahn-Teller;    DFT;   

DOI  :  

来源: DOAJ

【 摘 要 】

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 the provided data, see related research article “Redox chemistry of bis(terpyridine)manganese(II) complexes – a molecular view” (Conradie, 2022).

【 授权许可】

Unknown