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


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.637, ss.109-113, 2003 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 637
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1016/s0166-1280(03)00473-1
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.109-113

Özet

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.