000145464 001__ 145464 000145464 005__ 20241030091919.0 000145464 0247_ $$2doi$$a10.1002/cphc.202400329 000145464 0248_ $$2sideral$$a140338 000145464 037__ $$aART-2024-140338 000145464 041__ $$aeng 000145464 100__ $$aVidal, Lucía 000145464 245__ $$aDeciphering pyramidanes: a quantum chemical topology approach 000145464 260__ $$c2024 000145464 5060_ $$aAccess copy available to the general public$$fUnrestricted 000145464 5203_ $$aC[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. 000145464 536__ $$9info:eu-repo/grantAgreement/ES/AEI/PID2022-140244NB-I00$$9info:eu-repo/grantAgreement/ES/DGA-FSE/E42-20R$$9info:eu-repo/grantAgreement/ES/MICINN/PID2021-122763NB-I00$$9info:eu-repo/grantAgreement/ES/MICINN/RYC-2017-22853$$9info:eu-repo/grantAgreement/ES/UZ/PA-23-BP22-168 000145464 540__ $$9info:eu-repo/semantics/openAccess$$aby-nc-nd$$uhttp://creativecommons.org/licenses/by-nc-nd/3.0/es/ 000145464 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion 000145464 700__ $$aBarrena-Espés, Daniel 000145464 700__ $$aEcheverría, Jorge$$uUniversidad de Zaragoza 000145464 700__ $$0(orcid)0000-0001-6089-6126$$aMunárriz, Julen$$uUniversidad de Zaragoza 000145464 700__ $$aPendás, Ángel Martín 000145464 7102_ $$12010$$2760$$aUniversidad de Zaragoza$$bDpto. Química Inorgánica$$cÁrea Química Inorgánica 000145464 7102_ $$12012$$2755$$aUniversidad de Zaragoza$$bDpto. Química Física$$cÁrea Química Física 000145464 773__ $$g(2024), e202400329 [11 pp.]$$pChemphyschem$$tCHEMPHYSCHEM$$x1439-4235 000145464 8564_ $$s2179940$$uhttps://zaguan.unizar.es/record/145464/files/texto_completo.pdf$$yVersión publicada 000145464 8564_ $$s2673374$$uhttps://zaguan.unizar.es/record/145464/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada 000145464 909CO $$ooai:zaguan.unizar.es:145464$$particulos$$pdriver 000145464 951__ $$a2024-10-30-08:49:00 000145464 980__ $$aARTICLE