Electronic structure of 3d[M(H2O)6](3+) ions from Sc(III) to Fe(III): a quantum mechanical study based on DFT computations and natural bond orbital analyses

• Published in: Inorganic chemistry Vol. 40; no. 13; p. 3101
• Main Authors: Kallies, B, Meier, R
• Format: Journal Article
• Language: English
• Published: United States 18.06.2001

The metal-donor atom bonding along the series of 3d[M(H2O)6](3+) ions from Sc(3+) to Fe(3+) has been investigated by density-functional calculations combined with natural localized bond orbital analyses. The M-OH(2) bonds were considered as donor-acceptor bonds, and the contributions coming from the...