Impact of Cations and Implicit Solvent on the Sensitivity of the Enol Tautomers of 3-Nitro-1,2,4-Triazole-5-One: A DFT Study

The explosive sensitivity of the supramolecular interaction between cations (Mn+ = Li+, Na+, K+, Be2+, Ca2+ and Mg2+ ) 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 Be2+, significantly increased the bond dissociation energy (BDE) of C-NO2 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 Be2+-c0 and Be2+-c1.