AMI study of Hamiltonian and non-Hamiltonian cyclophanes


Turker L.

INDIAN JOURNAL OF CHEMISTRY SECTION B-ORGANIC CHEMISTRY INCLUDING MEDICINAL CHEMISTRY, cilt.38, sa.2, ss.152-155, 1999 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 38 Konu: 2
  • Basım Tarihi: 1999
  • Dergi Adı: INDIAN JOURNAL OF CHEMISTRY SECTION B-ORGANIC CHEMISTRY INCLUDING MEDICINAL CHEMISTRY
  • Sayfa Sayıları: ss.152-155

Özet

AM1 type semiempirical molecular orbital calculations have been performed on [2(n)] and [3(2)] types of cyclophanes. It has been found that within the isomeric set of these [2(n)]-type endothermic structures the most and the least endothermic ones are non-Hamiltonian and Hamiltonian cyclophanes, respectively. Whereas, the smallest or the largest interfrontier energy gap happens depending on non-Hamiltonian or Hamiltonian nature of the compound.