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


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.530, pp.131-136, 2000 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 530
  • Publication Date: 2000
  • Doi Number: 10.1016/s0166-1280(00)00320-1
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.131-136

Abstract

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.