Possibility of cyclic transition states of nitroglycerine

Turker, L

doi:10.1016/j.theochem.2004.03.037

Possibility of cyclic transition states of nitroglycerine

Atıf İçin Kopyala

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.681, ss.15-19, 2004 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 681
Basım Tarihi: 2004
Doi Numarası: 10.1016/j.theochem.2004.03.037
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.15-19
Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

The possibility of six-membered cyclic transition states involving the oxygen atom of a nitro group of nitroglycerine molecule and the hydrogen atom at the a-position to the nitro group considered is investigated quantum chemically by using AMI (UHF) type semiempirical calculations. The results indicate that such kind of structures are stable and exothermic in nature. (C) 2004 Elsevier B.V. All rights reserved.