PM3 treatment of lead styphnate and its mono ionic forms

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Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.681, pp.143-147, 2004 (SCI-Expanded)

• Publication Type: Article / Article
• Volume: 681
• Publication Date: 2004
• Doi Number: 10.1016/j.theochem.2004.04.052
• Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
• Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Page Numbers: pp.143-147
• Middle East Technical University Affiliated: No

Abstract

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.