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

Benoît Braïda (1) , Wei Wu (2) , Sason Shaik (3) , Philippe C. Hiberty (4)

1 LCT - Laboratoire de chimie théorique
2 South China Botanical Garden
3 LMMCCQC - Lise Meitner-Minerva Center for Computational Quantum Chemistry
4 ICP - Institut de Chimie Physique

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.

Mots clés: [111]Propellane; Charge-Shift Bonds; Inverted Bonds; Orbital Forces; Valence Bond

Domaines: Chimie théorique et/ou physique

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⟩