PM3 treatment of lead styphnate and its mono ionic forms

Date

2004-07-26

Author

Türker, Burhan Lemi

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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.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62360

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2004.04.052

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “PM3 treatment of lead styphnate and its mono ionic forms,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 143–147, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62360.