ISSN:
0948-5023
Keywords:
Keywords Density functional calculations, Boronium ion, Three center two electron bond
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s0089400060213
