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Saprizal Hadisaputra
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The explosive sensitivity upon the formation of supramolecular interaction between the nitro group of 3-nitro-1,2,4-
triazol-5-one (NTO) and metal ions (Mn+ = Li+, Na+, Be2+ and Mg2+) has been investigated using Density Functional
Theory at B3LYP/6-311++G** level of theory. The bond dissociation energy (BDE) of the C1?N6 trigger bond has
also been discussed for the NTO monomer and the corresponding complexes. The interaction and bond dissociation
energy of the C6?N7 trigger bond follow the order of NTO-Be2+ > NTO-Mg2+ ...
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Universitas Mataram, Chemistry Education Division, Faculty of Teacher Training and Science Education., 2016
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