Abstract
A molecular orbital study on the donor-acceptor complex of (CH3)2O-BH3 was performed, in comparison with the (CH3)2N-BH3 complex. The driving force for (CH3)2O-BH3 complex formation was electrostatic interaction energy. The interaction energy between (CH3)2O and BH3 was smaller than that between NH3 and BH3 by 10.5 kcal/mol due to a difference between the electrostatic terms. In the optimized structure of (CH3)2O-BH3, the distance γ (OB) was 1.65412 Å. The angle∠BOY, where Y is a point on the C2V axis of (CH3)2O, was 152.8°. The results are in agreement with the electron diffraction analyses of (CH3)2O-BF3 reported by Shibata and Iijima.
