The Adsorption of Small Molecules on the Copper Paddle-Wheel: Influence of the Multi-Reference Ground State.

ABSTRACT: We report a theoretical study of the adsorption of a set of small molecules (C2H2, CO, CO2, O2, H2O, CH3OH, C2H5OH) on the metal centers of the "copper paddle-wheel"-a key structural motif of many MOFs. A systematic comparison between DFT of different rungs, single-reference post-HF methods (MP2, SOS-MP2, MP3, DLPNO-CCSD(T)), and multi-reference approaches (CASSCF, DCD-CAS(2), NEVPT2) is performed in order to find a methodology that correctly describes the complicated electronic structure of paddle-wheel structure together with a reasonable description of non-covalent interactions. Apart from comparison with literature data (experimental values wherever possible), benchmark calculations with DLPNO-MR-CCSD were also performed. Despite tested methods show qualitative agreement in the majorit

SUBMITTER: Krstic M 

PROVIDER: S-EPMC8840508 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature