PM3 treatment of lead styphnate and its mono ionic forms
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.681, ss.143-147, 2004 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 681
- Basım Tarihi: 2004
- Doi Numarası: 10.1016/j.theochem.2004.04.052
- Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.143-147
- Orta Doğu Teknik Üniversitesi Adresli: Hayır
Özet
Anhydrous lead styphnate, a static-electric-field-sensitive explosive material, has been considered for PM3 (UHF) type semiempirical quantum chemical calculations. Although, geometrically the neutral and the mono valent cation forms resemble each other, the mono valent anion has a distorted geometry indicating bond cleavage. Thus, explosion occurring in the electric field probably occurs via anion formation. (C) 2004 Elsevier B.V. All rights reserved.