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

Back

Stay up to date!

Subscribe to our newsletter (5 times a year) to stay up to date about news, job openings, functionality and events such as webinars and workshops!

No sales. No spam. Occasional notifications. Unsubscribe anytime.