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

Abstract

<em>Ab initio </em>SCF studies at STO-3G and 4-31G levels have been performed on B(OH)<img src='http://www.niscair.res.in/jinfo/Subscript4.gif' border=0> as well as on the recently reported radicals B(OH)₄ and B(OH)₃O^-. The RHF calculations for B(OH) <img src='http://www.niscair.res.in/jinfo/Subscript4.gif' border=0> lead to <em>T_d </em>structure, which is in agreement with the experimental results. The B(OH) radical is found to prefer a <em>C_2v </em>geometry rather than <em>T_d </em>or <em>D_2d </em>structures according to UHF calculations. The <em>T_d </em>and <em>D_2d </em>structures are 23.7 and 12.6 kcal/mol higher respectively in energy than the <em>C_2v </em>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 <em>T_d </em>and <em>D_2d </em>structures. The UHF calculations using both the basis sets indicate that the two geometries considered for the B(OH)₃O^- radical anion, <em>T_d </em>and <em>C_3v, </em>are very close energetically.