Quantum chemical studies on -/+ 1 charged forms of nitroglycerine

Turker, L

doi:10.1016/j.theochem.2004.04.035

Quantum chemical studies on -/+ 1 charged forms of nitroglycerine

Atıf İçin Kopyala

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.680, ss.41-46, 2004 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 680
Basım Tarihi: 2004
Doi Numarası: 10.1016/j.theochem.2004.04.035
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.41-46
Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

Semiempirical quantum chemical calculations at the level of AMI (UHF) method are performed on the neutral as well as 4: 1 charged systems originated from nitroglycerine. The geometry optimized systems standing for 4: 1 charged forms fragmented. All the neutral and charged systems are found to be stable and exothermic with the exception of cationic system which is endothermic in nature. The fragmentation occurs by the cleavage of ester O-N bond of the terminal ester group in the charged forms while in the cationic form also the rapture of C-C bond occurs. (C) 2004 Elsevier B.V. All rights reserved.