Gupta Radhika, Rezabal Elixabete, Hasrack Golshid, Frison Gilles
LCM, CNRS, École polytechnique, Institut Polytechnique de Paris, 91128, Palaiseau, France.
Faculty of Chemistry, Donostia International Physics Center (DIPC), University of the Basque Country UPV/EHU, 20018, Donostia, Spain.
Chemistry. 2020 Dec 18;26(71):17230-17241. doi: 10.1002/chem.202001945. Epub 2020 Nov 23.
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.
