1. Deciphering Pyramidanes: A Quantum Chemical Topology Approach.
- Author
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Vidal L, Barrena-Espés D, Echeverría J, Munárriz J, and Pendás ÁM
- Abstract
C[C
4 H4 ], the simplest compound of the [4]-pyramidane family, has so far eluded experimental characterization, although several of its analogs, E[C4 (SiMe3 )4 ] in which the E apex atom is a tetrel group element, have been successfully prepared. The non-classical bonding mode of E, similar to that found in propellanes, has prompted a considerable number of theoretical studies to unravel the nature of the apex-base interaction. Here, we contribute to this knowledge by analyzing the electron localization function (ELF) and classical QTAIM descriptors; as well the statistical distribution of electrons in atomic regions by means of the so-called electron distribution functions (EDFs), calculation of multicenter indices (MCI) as aromaticity descriptors and by performing orbital invariant energy decompositions with the interacting quantum atoms (IQA) approach on a series of E[C4 (SiMe3 )4 ] compounds. We find that the bonding evolves from covalent to electrostatic as E changes from C to Pb, with an anomaly when E=Si, which is shown to be the most charged moiety, compatible with an aromatic [C4 (SiMe3 )4 ]2- scaffold in the pyramidane base., (© 2024 The Authors. ChemPhysChem published by Wiley-VCH GmbH.)- Published
- 2024
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