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

Authors
Turker, L
Citation
L. Turker, Hexahydro-1,3,5-trinitro-1,3,5-triazine-embedded cyclophanes, J MOL ST-TH, 530(1-2), 2000, pp. 131-136
Citations number
31
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
530
Issue
1-2
Year of publication
2000
Pages
131 - 136
Database
ISI
SICI code
0166-1280(20000918)530:1-2<131:HC>2.0.ZU;2-Y
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 inter action between the RDX and phane moieties play an important role in the var ious molecular orbital properties of the systems considered. (C) 2000 Elsev ier Science B.V. All rights reserved.