Theoretical study of borazine and its derivatives

摘要

The density functional theory is used to study the geometries, electronic structures, and aromaticity of borazine and its fused ring derivatives. Some new evidences for the ionic nature of B-N bond are found. Geometry studies show that the B-N bond lengths are equal. The lone pair VSCCs of the N atoms are found. As shown, the B-N bonds are of ionic nature based on their positive Laplacian. Magnatic shielding constants also are computed. The shielding and deshielding contributions are divided into Lewis and non-Lewis parts by the NCS-NBO method. It is demonstrated in the NICS studies that there are the ring current effects on borazine and its derivatives are very weak. The aromaticity of borazine is weakened with the fused ring number increasing. (c) 2006 Elsevier B.V. All rights reserved.