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Nine analogues of a new high energetic material, 2,6-diamino-3,5-dinitro-pyrazine-1-oxide (LLM-105), were designed and constructed through changing NH 2 or NO 2 groups on the pyrazine ring of LLM-105. Ab initio quantum mechanical calculations at the level of B3LYP/6-31G** were reported on all these molecules. Their geometries were optimized and therefore, the obtained configurations,...
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