On the hydrogen activation by frustrated Lewis pairs in the solid state: benchmark studies and theoretical insights.

ABSTRACT: Recently, the concept of small molecule activation by frustrated Lewis pairs (FLPs) has been expanded to the solid state showing a variety of interesting reactivities. Therefore, there is a need to establish a computational protocol to investigate such systems theoretically. In the present study, we selected several FLPs and applied multiple levels of theory, ranging from a semi-empirical tight-binding Hamiltonian to dispersion corrected hybrid density functionals. Their performance is benchmarked for the computation of crystal geometries, thermostatistical contributions, and reaction energies. We show that the computationally efficient HF-3c method gives accurate crystal structures and is numerically stable and sufficiently fast for routine applications. This method also gives reliable va

SUBMITTER: Liu L 

PROVIDER: S-EPMC5540839 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature