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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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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.