An ab initio treatment on some isomeric structures of a small pseudocyclacene


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.637, pp.109-113, 2003 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 637
  • Publication Date: 2003
  • Doi Number: 10.1016/s0166-1280(03)00473-1
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.109-113

Abstract

At the level of 6-31G (RHF) type ab initio calculations, some structures isomeric with the pseudocyclacene are considered. Some structures have the same or almost the same energy values. This situation causes the pseudocyclacene structure to be vague at the level of calculations. (C) 2003 Elsevier B.V. All rights reserved.