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The geometry optimization at BP86\/def2\u2010TZVPP gives equilibrium structures with two\u2010coordinated species E and bending angles C\u2010E\u2010C between 152.5\u00b0 (E=Be) and 110.5\u00b0 (E=Al). Inclusion of dispersion forces at BP86\u2010D3(BJ)\/def2\u2010TZVPP yields a three\u2010coordinated beryllium compound Be[C(NHC<jats:sup>Me<\/jats:sup>)<jats:sub>2<\/jats:sub>]<jats:sub>2<\/jats:sub> as the only energy minimum form. Three\u2010coordinated isomers are found besides the two\u2010coordinated energy minima for the boron and carbon cations B[C(NHC<jats:sup>Me<\/jats:sup>)<jats:sub>2<\/jats:sub>]<jats:sub>2<\/jats:sub><jats:sup>+<\/jats:sup> and C[C(NHC<jats:sup>Me<\/jats:sup>)<jats:sub>2<\/jats:sub>]<jats:sub>2<\/jats:sub><jats:sup>2+<\/jats:sup>. The three\u2010coordinated form of the boron compound is energetically lower lying than the two\u2010coordinated form, while the opposite trend is calculated for the carbon species. The theoretically predicted bond dissociation energies suggest that all compounds are viable species for experimental studies. The X\u2010ray structure of the benzoannelated homologue of P[C(NHC<jats:sup>Me<\/jats:sup>)<jats:sub>2<\/jats:sub>]<jats:sub>2<\/jats:sub><jats:sup>3+<\/jats:sup> that was recently reported by Dordevic et\u2005al. agrees quite well with the calculated geometry of the molecule. A detailed bonding analysis using charge and energy decomposition methods shows that the two\u2010coordinated neutral compounds Be[C(NHC<jats:sup>Me<\/jats:sup>)<jats:sub>2<\/jats:sub>]<jats:sub>2<\/jats:sub> and Mg[C(NHC<jats:sup>Me<\/jats:sup>)<jats:sub>2<\/jats:sub>]<jats:sub>2<\/jats:sub> possess strongly positively charged atoms Be and Mg. The carbodicarbene groups C(NHC<jats:sup>Me<\/jats:sup>)<jats:sub>2<\/jats:sub> serve as acceptor ligands in the compounds and may be sketched with dative bonds (NHC<jats:sup>Me<\/jats:sup>)<jats:sub>2<\/jats:sub>C\u2190E\u2192C(NHC<jats:sup>Me<\/jats:sup>)<jats:sub>2<\/jats:sub> (E=Be, Mg). Dative bonds in which the carbones C(NHC<jats:sup>Me<\/jats:sup>)<jats:sub>2<\/jats:sub> are donor ligands are suggested for the cations (NHC<jats:sup>Me<\/jats:sup>)<jats:sub>2<\/jats:sub>C\u2192E\u2190C(NHC<jats:sup>Me<\/jats:sup>)<jats:sub>2<\/jats:sub> (E=B<jats:sup>+<\/jats:sup>, Al<jats:sup>+<\/jats:sup>). The dications and trications possess electron\u2010sharing bonds in which the bonding situation is best described with the formula [(NHC<jats:sup>Me<\/jats:sup>)<jats:sub>2<\/jats:sub>C]<jats:sup>+<\/jats:sup>\u2010E\u2010[C(NHC<jats:sup>Me<\/jats:sup>)<jats:sub>2<\/jats:sub>]<jats:sup>+<\/jats:sup> (E=C, Si, N<jats:sup>+<\/jats:sup>, P<jats:sup>+<\/jats:sup>).<\/jats:p>","DOI":"10.1002\/chem.201604801","type":"journal-article","created":{"date-parts":[[2016,12,22]],"date-time":"2016-12-22T16:33:04Z","timestamp":1482424384000},"page":"3347-3356","source":"Crossref","is-referenced-by-count":92,"title":["Carbones as Ligands in Novel Main\u2010Group Compounds E[C(NHC)<sub>2<\/sub>]<sub>2<\/sub> (E=Be, B<sup>+<\/sup>, C<sup>2+<\/sup>, N<sup>3+<\/sup>, Mg, Al<sup>+<\/sup>, Si<sup>2+<\/sup>, P<sup>3+<\/sup>): A Theoretical Study"],"prefix":"10.1002","volume":"23","author":[{"given":"Markus","family":"Hermann","sequence":"first","affiliation":[{"name":"Fachbereich Chemie der Philipps-Universit\u00e4t  Hans-Meerwein-Strasse 4 35032 Marburg Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gernot","family":"Frenking","sequence":"additional","affiliation":[{"name":"Fachbereich Chemie der Philipps-Universit\u00e4t  Hans-Meerwein-Strasse 4 35032 Marburg Germany"},{"name":"Donostia International Physics Center (DIPC), P.K. 1072  20080 Donostia, Euskadi 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Krijn E.\u2005J. Baerends Fit Functions in the HFS-Method; Internal Report (in Dutch) Vrije Universiteit Amsterdam The Netherlands (1984)."},{"key":"e_1_2_6_109_1","unstructured":"The in-phase (+ +) combination of the \u03c3-donor orbitals donates electronic charge into the lower lobe of the p(\u03c3) AO of E which mixes with the valence s AO. The out-of-phase (+ -) combination of the \u03c3-donor orbitals donates electronic charge into both lobes of the p(\u03c0\u2225) AO of E which has opposite signs. The shape of the deformation densities \u0394\u03c1 gives detailed insights into the change of the electronic structure what arises through the bond formation."},{"key":"e_1_2_6_110_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00099a052"},{"key":"e_1_2_6_111_1","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.2542"},{"key":"e_1_2_6_112_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200901472"},{"key":"e_1_2_6_113_1","unstructured":"\u00a0"},{"key":"e_1_2_6_114_2","first-page":"380","author":"Pyykk\u00f6 P.","year":"1979","journal-title":"J. Chem. Res. Synop."},{"key":"e_1_2_6_115_2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.198402721"},{"key":"e_1_2_6_115_3","doi-asserted-by":"publisher","DOI":"10.1002\/ange.19840960405"}],"container-title":["Chemistry \u2013 A European Journal"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fchem.201604801","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/chem.201604801","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,12]],"date-time":"2025-10-12T09:37:35Z","timestamp":1760261855000},"score":1,"resource":{"primary":{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/10.1002\/chem.201604801"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2017,2,15]]},"references-count":145,"journal-issue":{"issue":"14","published-print":{"date-parts":[[2017,3,8]]}},"alternative-id":["10.1002\/chem.201604801"],"URL":"https:\/\/doi.org\/10.1002\/chem.201604801","archive":["Portico"],"relation":{},"ISSN":["0947-6539","1521-3765"],"issn-type":[{"value":"0947-6539","type":"print"},{"value":"1521-3765","type":"electronic"}],"subject":[],"published":{"date-parts":[[2017,2,15]]}}}