145464 20260217205559.0 doi 10.1002/cphc.202400329 sideral 140338 ART-2024-140338 eng Vidal, Lucía Deciphering pyramidanes: a quantum chemical topology approach 2024 Access copy available to the general public Unrestricted C[C4H4], 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. info:eu-repo/grantAgreement/ES/AEI/PID2022-140244NB-I00 info:eu-repo/grantAgreement/ES/DGA-FSE/E42-20R info:eu-repo/grantAgreement/ES/MICINN/PID2021-122763NB-I00 info:eu-repo/grantAgreement/ES/MICINN/RYC-2017-22853 info:eu-repo/grantAgreement/ES/UZ/PA-23-BP22-168 info:eu-repo/semantics/openAccess by-nc-nd https://creativecommons.org/licenses/by-nc-nd/4.0/deed.es 2.2 2024 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 20 / 39 = 0.513 2024 Q3 T2 CHEMISTRY, PHYSICAL 140 / 185 = 0.757 2024 Q4 T3 0.553 2024 Physical and Theoretical Chemistry 2024 Q2 Atomic and Molecular Physics, and Optics 2024 Q2 3.6 2024 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Barrena-Espés, Daniel Echeverría, Jorge Universidad de Zaragoza Munárriz, Julen Universidad de Zaragoza (orcid)0000-0001-6089-6126 Pendás, Ángel Martín 2010 760 Universidad de Zaragoza Dpto. Química Inorgánica Área Química Inorgánica 2012 755 Universidad de Zaragoza Dpto. Química Física Área Química Física 25, 22 (2024), e202400329 [11 pp.] Chemphyschem CHEMPHYSCHEM 1439-4235 2179940 http://zaguan.unizar.es/record/145464/files/texto_completo.pdf Versión publicada 2673374 http://zaguan.unizar.es/record/145464/files/texto_completo.jpg?subformat=icon icon Versión publicada oai:zaguan.unizar.es:145464 articulos driver 2026-02-17-20:44:04 ARTICLE