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Hexa-, Hepta-, and Octacoordinate Boronium Ions: 1 BH 6 + , BH 7 2+ , and BH 8 3+

1997; American Chemical Society; Volume: 36; Issue: 7 Linguagem: Inglês

10.1021/ic960843k

1520-510X

Golam Rasul, George A. Olah,

Boron Compounds in Chemistry

The parent hexa-, hepta-, and octacoordinate boronium ions, BH6+ (1), BH72+ (4), and BH83+ (6), respectively, were found as stable minima by ab initio MP2/6-31G** and QCISD(T)/6-311G** level of calculations. The C2v symmetrical structure 1 with two 3c−2e bonds and C3v symmetrical structure 4 with three 3c−2e bonds are isostructural with their isoelectronic carbon analogues CH62+ and CH73+, respectively. Eight hydrogen atoms of Td symmetrical structure 6 are bonded to the boron atom by four 3c−2e bonds. The protonation of BH5 to form BH6+ was found to be strongly exothermic. The reaction of BH4+ (3) and H2 might be a suitable way to generate BH6+ (1) in the gas phase.