Abstract

The explosive sensitivity of the supramolecular interaction between cations (M n+ = Li + , Na + , K + , Be 2+ , Ca 2+ and Mg 2+ ) with enol tautomers (c0 and c1) of 3-nitro-1,2,4-triazole-5-one (NTO) complexes has been investigated using Density Functional Theory (DFT). The effect of water as the solvent was included via the CPCM approach. At the gas phase, the presence of the metal cations, especially Be 2+ , significantly increased the bond dissociation energy (BDE) of C-NO 2 of the enol tautomers. However, in the presence of the solvent, the BDE was lower than in the gas phase, even in the supramolecular complex of Be 2+ - c0 and Be 2+ - c1.

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