Nonlinear (d)10 dicoordinated transition metal complexes

Orbitalleveldiagram bent linear pdco2

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
Nature protocol paper on the activation strain model

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