Collect. Czech. Chem. Commun. 2008, 73, 1495-1508

BO3 Molecular Structures: Examples of the Importance of Electron Correlation

Alexander Yu. Sokolov, Nathan J. Stibrich and Henry F. Schaefer, III*

Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, U.S.A.


In 1991 Burkholder and Andrews reported the spectroscopic identification of the boron- oxygen species BO, BO2, B2O2, B2O3, and BO2-. In addition, they tentatively identified two infrared features due to BO3. In this research, a wide range of possible BO3 structures is considered theoretically. The highest level of theory used involves the CCSD(T) method with an augmented correlation consistent quadruple zeta basis set. A planar structure O-B-O-O is predicted to be the global minimum, lying 4.2 kcal mol-1 below a higher symmetry (C2v) structure incorporating a BO2 isosceles triangle. Reasonable agreement is found between the theoretical vibrational frequencies and the two fundamentals reported by Burkholder and Andrews. The potentially important ozone adduct B-O3 is predicted to lie much higher in energy.

Keywords: Boron oxides; IR spectroscopy; Ab initio calculations; CCSD(T) method.

References: 29 live references.