Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks.

ABSTRACT: The copper paddle-wheel is the building unit of many metal organic frameworks. Because of the ability of the copper cations to attract polar molecules, copper paddle-wheels are promising for carbon dioxide adsorption and separation. They have therefore been studied extensively, both experimentally and computationally. In this work we investigate the copper-CO₂ interaction in HKUST-1 and in two different cluster models of HKUST-1: monocopper Cu(formate)₂ and dicopper Cu₂(formate)₄. We show that density functional theory methods severely underestimate the interaction energy between copper paddle-wheels and CO₂, even including corrections for the dispersion forces. In contrast, a multireference wave function followed by perturbation theor

SUBMITTER: Ongari D 

PROVIDER: S-EPMC5523115 | biostudies-literature | 2017 Jul

REPOSITORIES: biostudies-literature