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. 2020 May 6;8:395. doi: 10.3389/fchem.2020.00395

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Copyright © 2020 Gomila and Frontera.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Left panel: PBE1PBE-D3/def2-TZVP Optimized geometries of complexes 1 (A), 2 (B), 3 (C), 4 (D), 2' (E), 3' (F), 5 (G) and 6 (H). Distances in Å. Right panel: QTAIM distribution of bond critical points (green spheres) and bond paths for complexes 1 (I), 2 (J), 3 (K), 4 (L), 5 (M), and 6 (N) at the PBE1PBE-D3/def2-TZVP level of theory.