Ab initio study of boron hydroxy species: B(OH), B(OH)4 and B(OH)3O-

553-557Ab initio SCF studies at STO-3G and 4-31G levels have been performed on B(OH) as well as on the recently reported radicals B(OH)4 and B(OH)3O-. The RHF calculations for B(OH) lead to Td structure, which is in agreement with the experimental results. The B(OH) radical is found to prefer a C2v geometry rather than Td or D2d structures according to UHF calculations. The Td and D2d structures are 23.7 and 12.6 kcal/mol higher respectively in energy than the C2v structure at the STO-3G level. STO 4-31G calculations show that the corresponding values are 16.3 and 11.5 kcal/ mol respectively for the Td and D2d structures. The UHF calculations using both the basis sets indicate that the two geometries considered for the B(OH)3O- radical anion, Td and C3v, are very close energetically