Hexahydro-1,3,5-trinitro-1,3,5-triazine-embedded cyclophanes


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.530, ss.131-136, 2000 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 530
  • Basım Tarihi: 2000
  • Doi Numarası: 10.1016/s0166-1280(00)00320-1
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.131-136

Özet

Semiempirical molecular orbital calculations at the level of AM1 type were performed on hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and certain RDX-embedded cyclophane derivatives. It has been found that through-space interaction between the RDX and phane moieties play an important role in the various molecular orbital properties of the systems considered. (C) 2000 Elsevier Science B.V. All rights reserved.