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Keywords:

  • Bent's rule;
  • Bond angles;
  • Density functional calculations;
  • Natural bond orbitals;
  • Natural localized molecular orbitals;
  • Transition metals

Abstract

Bonding modelsfor d0complexes are invariably more complicated than for main group compounds due to the complicated dependence of in-plane and out-of-plane π-components on bond angles in the former. The figure shows the “inverse Bent's rule structure” of TiCl2(CH3)2, (compared with the “regular structure” for SiCl2(CH3)2). In contrast to previous work, this is found to be largely due to improved π bonding at larger Cl-Ti-Cl angles. Detailed computational analyses are given for various d0 complexes (e. g. ScF2+, ZrO2, TiCl2Y2, CrO2Y2, and related species).