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Journal of Physical Chemistry A, Vol.114, No.45, 12124-12127, 2010
Tri- and Tetraprotonated Ethane (C2H93+ and C2H104+) Containing Five-and Six-Coordinate Carbons
Triprotonated ethane (C2H93+) 4 and tetraprotonated ethane (C2H104+) 6 were found by ab initio MP2/ccpVTZ calculations as viable energy minima. Their structure has three and four two-electron three-center (2e-3c) bonds, respectively. In contrast, calculations showed no minimum-energy structure on the potential energy surface of pentaprotonated ethane (C2H115+). Charge-charge repulsion may approach its limit in this case. Sufficient stabilization of polycations by Schmidbaur-type auration with (C6H5)(3)PAu, an isolobal analogue of H+, should be possible for the preparation of the polyaurate derivatives of poly protonated ethane allowing their structural study.