Article ID Journal Published Year Pages File Type
5394611 Computational and Theoretical Chemistry 2012 9 Pages PDF
Abstract
► The strength of trigger bond is enhanced upon the formation of complex. ► The explosive sensitivity is reduced upon the formation of complex. ► The ΔBDEs correlate well with the molecule-cation interaction energy. ► The electron density shifts toward the trigger bond upon the formation of complex.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
A B3LYP and MP2(full) theoretical investigation into explosive sensitivity upon the formation of the molecule-cation interaction between the nitro group of RNO2 (R = -CH3, -NH2, -OCH3) and Na+, Mg2+ or Al3+
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