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

Turker, L

doi:10.1016/s0166-1280(00)00320-1

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

Atıf İçin Kopyala

Turker L.

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

Yayın Türü: Makale / Tam Makale
Cilt numarası: 530
Basım Tarihi: 2000
Doi Numarası: 10.1016/s0166-1280(00)00320-1
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.131-136
Orta Doğu Teknik Üniversitesi Adresli: Hayır

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.