Structural and Molecular Orbital Studies of Si-Phenyl Silaanthracenes


TÜRKER B. L. , Gumus S.

POLYCYCLIC AROMATIC COMPOUNDS, vol.30, no.2, pp.61-74, 2010 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 30 Issue: 2
  • Publication Date: 2010
  • Doi Number: 10.1080/10406631003712412
  • Journal Name: POLYCYCLIC AROMATIC COMPOUNDS
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.61-74

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.