On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework.

ABSTRACT: UiO-66 is a showcase example of an extremely stable metal-organic framework, which maintains its structural integrity during activation processes such as linker exchange and dehydration. The framework can even accommodate a substantial number of defects without compromising its stability. These observations point to an intrinsic dynamic flexibility of the framework, related to changes in the coordination number of the zirconium atoms. Herein we follow the dynamics of the framework in situ, by means of enhanced sampling molecular dynamics simulations such as umbrella sampling, during an activation process, where the coordination number of the bridging hydroxyl groups capped in the inorganic Zr₆(μ₃-O)₄(μ₃-OH)₄ brick is reduced fro

SUBMITTER: Hajek J 

PROVIDER: S-EPMC5911970 | biostudies-literature | 2018 Mar

REPOSITORIES: biostudies-literature