期刊
INORGANIC CHEMISTRY
卷 62, 期 33, 页码 13566-13572出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.inorgchem.3c01987
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We present the findings of a computational study on the binding of fluoride by various pentavalent pnictogen Lewis acids. Through activation strain and energy decomposition analyses, we identified the electrostatic and orbital contributions to these acid-base interactions, as well as the significance of Pauli repulsion and molecular flexibility in determining relative Lewis acidity among the pnictogens. Our results highlight antimony-based species as the strongest fluoride binders, and emphasize the importance of Pauli repulsion and molecular flexibility in determining this relative Lewis acidity.
We report the results of a computational investigationinto fluoridebinding by a series of pentavalent pnictogen Lewis acids: pnictogenpentahalides (PnX(5)), tetraphenyl pnictogeniums (PnPh(4) (+)), and triphenyl pnictogen tetrachlorocatecholates(PnPh(3)Cat). Activation strain and energy decompositionanalyses of the Lewis adducts not only clearly delineate the electrostaticand orbital contributions to these acid-base interactions butalso highlight the importance of Pauli repulsion and molecular flexibilityin determining relative Lewis acidity among the pnictogens. Among pentavalent pnictogen Lewis acids,antimony-basedspecies stand out as the strongest fluoride binders. Computationalactivation strain and energy decomposition analyses highlight theimportance of Pauli repulsion and molecular flexibility in determiningthis relative Lewis acidity.
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