Structural and Molecular Orbital Studies of Si-Phenyl Silaanthracenes

Abstract

The Si-phenyl derivatives of 1-, 2-, 9- silaanthracenes have been subjected to theoretical analysis with density functional theory (B3LYP/6-31G(d)) to obtain their molecular orbital properties. 2-silaanthracene has been found to be thermodynamically the most stable derivative among the trio. Moreover, the effects of the position of the Si substitution and phenyl attachment on the aromaticity of the parent anthracene have been investigated by NICS calculations at ring centers. The structures have been found to be less aromatic with respect to their unsubstituted counterparts.

Key Words:

• silaanthracenes
• aromaticity
• NICS
• silines
• DFT calculations