Comment on "The 'inverted Bonds' revisited. Analysis of 'in silico' models and of [1.1.1]Propellane using Orbital Forces" - Sorbonne Université
Journal Articles Chemistry - A European Journal Year : 2020

Comment on "The 'inverted Bonds' revisited. Analysis of 'in silico' models and of [1.1.1]Propellane using Orbital Forces"

Abstract

In a recent publication in this journal, Laplaza, Contreras-Garcia, Fuster, Volatron and Chaquin [1] (LCFVC) report an application of the Dynamical Orbital Forces (DOF) method, [2] which was used by the authors to challenge the presence of an inverted central CC bond in [1.1.1]propellane (1 in Scheme 1), which was suggested long ago by Jackson and Allen, [3] then by Feller and Davidson, [4] and recently given theoretical support on the basis of ab initio valence bond calculations. [5] In this comment, we highlights several severe failures and shortcomings of the DOF method, which as we show makes it an inappropriate tool forcharacterizing the CC inverted bond in [1.1.1]propellane.
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Dates and versions

hal-02571872 , version 1 (13-05-2020)

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Benoît Braïda, Wei Wu, Sason Shaik, Philippe C. Hiberty. Comment on "The 'inverted Bonds' revisited. Analysis of 'in silico' models and of [1.1.1]Propellane using Orbital Forces". Chemistry - A European Journal, 2020, 26 (30), pp.6935-6939. ⟨10.1002/chem.201905666⟩. ⟨hal-02571872⟩
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