Quantum chemical treatment of nitroguanidine and its mono ionic forms

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Atıf İçin Kopyala

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.681, ss.177-181, 2004 (SCI-Expanded)

• Yayın Türü: Makale / Tam Makale
• Cilt numarası: 681
• Basım Tarihi: 2004
• Doi Numarası: 10.1016/j.theochem.2004.04.066
• Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
• Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Sayfa Sayıları: ss.177-181
• Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

Nitroguanidine and its mono ionic forms have been subjected to AM1 (UHF) type semiempirical as well as 6-31G** (UHF) type ab initio molecular orbital calculations. The stability order has been found to be anion > neutral > cation. The calculations have revealed that contrary to some other explosive chemicals, the charge development are accompanied by only moderate changes in bond lengths and bond angles in the case of nitroguanidine. (C) 2004 Elsevier B.V. All rights reserved.