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

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Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.530, pp.131-136, 2000 (SCI-Expanded)

• 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 (SCI-EXPANDED), Scopus
• Page Numbers: pp.131-136
• Middle East Technical University Affiliated: No

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.