Monosilapseudocyclacenes - ab initio treatment


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.625, pp.173-176, 2003 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 625
  • Publication Date: 2003
  • Doi Number: 10.1016/s0166-1280(03)00016-2
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.173-176

Abstract

Monosilapseudocyclacenes of F and P types were subjected to ab initio calculations at the level of 6-31G. The results indicate that F-type structure is comparatively more stable than P-type. F-type is also characterised with lower HOMO and higher LUMO energies than the P-type, thus the interfrontier molecular orbital energy gap is larger for F-type. (C) 2003 Elsevier Science B.V. All rights reserved.