Reactivity of a model of B₃P₃-doped nanographene with up to three CO₂ molecules.

ABSTRACT: The reactivity of a B₃P₃-doped hexa-cata-hexabenzocoronene, as a model of nanographene (B₃P₃-NG), towards carbon dioxide was studied at the DFT M06-2X/6-311++G(3df,3pd)//M06-2X/6-31+G* level of theory. This compound can be classified as a poly-cyclic poly-Frustrated Lewis Pair (FLP) system, as it presents more than one Lewis Acid/Lewis Base pair on its surface, making the capture of several carbon dioxide molecules possible. Two scenarios were considered to fully characterize the capture of CO₂ by this multi-FLP system: (i) fixation of three CO₂ molecules sequentially one by one; and (ii) simultaneous contact of three CO₂ molecules with the B₃P₃-NG surface. The resulting adducts were analyzed

SUBMITTER: Ferrer M 

PROVIDER: S-EPMC9918725 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature