https://doi.org/10.1140/epjd/e2006-00019-1
The electronic structure and magnetic property of μ-hydroxo bridged manganese porphyrin dimer
Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560-0043, Japan
Corresponding author: a koizumi@chem.sci.osaka-u.ac.jp
Received:
6
August
2005
Published online:
31
January
2006
The electronic structure and effective exchange integrals (Jab)
between two manganese (III) ions of porphyrin dimer (PPMn(III)–OH–Mn(III)PP)
were examined by using unrestricted hybrid DFT (UHDFT) methods. The
dependence of Jab on bond angle between two manganese (
Mn–OH–Mn) is
also calculated to elucidate orbital overlap effect for Jab value in the system. Natural orbital analysis is performed to explain the overlap effect in terms of the instability of the π, σ and δ orbitals by using diradical character.
PACS: 31.15.Ar – Ab initio calculations / 31.15.Ew – Density-functional theory
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2006
