Comparison of Chemical and Interpretative Methods : the Carbon- Boron π-Bond as a Test Case Article - 2020

Radhika Gupta, Elixabete Rezabal, Golshid Hasrack, Gilles Frison

Radhika Gupta, Elixabete Rezabal, Golshid Hasrack, Gilles Frison, « Comparison of Chemical and Interpretative Methods : the Carbon- Boron π-Bond as a Test Case  », Chemistry - A European Journal, 2020, pp. 17230-17241. ISSN 0947-6539

Abstract

Quantum chemical calculations and NBO, ETS-NOCV, QTAIM and ELF interpretative approaches have been carried out on C-donor ligand-stabilized dihydrido borenium cations. Numerous descriptors of the C-B π-bond strength obtained from orbital localization, energy partitioning or topological methods as well as from structural and chemical parameters have been calculated for 39 C-donor ligands including N-heterocyclic carbenes and carbones. Comparison of the results allows the identification of relative and absolute descriptors of the π interaction. For both families of descriptors excellent correlations are obtained. This enables the establishment of a π-donation capability scale and shows that the interpretative methods, despite their conceptual differences, describe the same chemical properties. These results also reveal noticeable shortcomings in these popular methods, and some precautions that need to be taken to interpret their results adequately.

Voir la notice complète sur HAL

Actualités