화학공학소재연구정보센터
Inorganic Chemistry, Vol.47, No.2, 448-453, 2008
Origin of compressed Jahn-Teller octahedra in sterically strained manganese(III) complexes
A method is presented that enables the bond length changes resulting from the Jahn-Teller interaction to be predicted from a knowledge of the angular geometry of the complex and the identity of the ligators. The calculation of the energy minimum within the subspace of the Jahn-Teller active e skeletal mode proceeds by diagonalization of the potential energy component of the cubic E circle times e Jahn-Teller problem, incorporating low-symmetry distortions by way of angular overlap model calculations. The theory is applied to a series of manganese(III) complexes formed with tetradentate tripodal ligands that largely dictate the angular coordinates. A good account of the contrasting molecular structures is obtained by allowing the a-bonding strength to vary according to expectations based upon the spectrochemical series.