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

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 com...

Full description

Bibliographic Details

Published in:	Data in Brief
Main Author:	Jeanet Conradie
Format:	Article
Language:	English
Published:	Elsevier 2022-06-01
Subjects:	Bis(terpyridine)manganese Broken symmetry Jahn-Teller DFT
Online Access:	http://www.sciencedirect.com/science/article/pii/S2352340922004243