Nonlinear (d)10 dicoordinated transition metal complexes

In a cover-featured article, Lando Wolters and Matthias Bickelhaupt have analyzed the bonding mechanism in a series of d10 transition metal complexes ML2 with ADF. There is a subtle interplay between interligand steric (Pauli) repulsion for d10-ML2 complexes, which favors a linear geometry, and π backdonation, which is enhanced by a bent geometry. Understanding the subtleties that cause the bite angle in these complexes to deviate from the expected 180° is important for the rational design of transition metal catalysts.orbital level diagrams bent and linear Pd(CO)2

Orbital level diagrams of linear and bent Pd(CO)2

See also:
teaching exercise on energy decomposition analysis
advanced ADF tutorial on fragment analysis

relativistic DFT, energy decomposition analysis, PyFrag, orbital level diagrams

L. P. Wolters and F. M. Bickelhaupt, ChemistryOpen, 2, 106-114 (2013), cover picture

Key concepts