Figure 2: Activation strain model and degree of covalency.
From: Evidence for a chemical clock in oscillatory formation of UiO-66
(a) Implementation of the activation-strain model and energy decomposition analysis (EDA), in which the [formato]12 fragment reacts with 18 isoelectronic M6O8Hx (x=0..8) fragments. ζ represents the reaction coordinate. The fragments deform towards their final state in the framework, and this metal–organic interaction is decomposed into energetic terms for electrostatic interaction, orbital interaction and Pauli repulsion. (b) Degree of covalency defined as ΔEoi/ΔVelstat as calculated for the 18 fragment interactions (nine for zirconium and nine for hafnium based UiO-66).
