Communications Chemistry (Jan 2023)
Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks
Abstract
While stimuli-responsive metal-organic frameworks have been widely investigated, much less is understood about structural flexibility in their covalent counterparts. Here, 3D diamondoid covalent-organic frameworks are studied via dynamic free energy simulations, revealing key insight into how the nature of the building blocks and the degree of interpenetration contribute to framework flexibility.