Abstract
Structures and energies of XH4 + and XH6 + (X = B, Al and Ga) have been calculated at the density functional theory (DFT) B3LYP/6-311++G(3df,2pd) level. Calculations indicate that although the structure with a three center two electron (3c-2e) bond is the global minimum for BH4 +, the global minima of AlH4 + and GaH4 + are not those with one 3c-2e bond, but those with two 3c-2e bonds. For calibration, both structures of AlH4 + were also calculated at the ab initio CCSD(T)/cc-pVTZ level and results in agreement with the DFT results were found. Similar calculations also indicate that although the C2v symmetrical structure with two 3c-2e bonds is the global minimum for BH6 +, the global minima of AlH6 + and GaH6 + are not the C2v symmetrical structures with two 3c-2e bonds but the C2 symmetrical structures with three 3c-2e bonds.
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Salzbrunn, S., Rasul, G., Surya Prakash, G. et al. Structures of XH4 + and XH6 + (X = B, Al and Ga) Cations. J Mol Model 6, 213–216 (2000). https://doi.org/10.1007/s0089400060213
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DOI: https://doi.org/10.1007/s0089400060213