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Theoretical Study of ANTO Molecular Systems:Causes of Insensitivity of the Energetic Compound NTO

机译:ANTO分子系统的理论研究:高能化合物NTO不敏感的原因

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摘要

The ANTO molecular system,which comprises the energetic compound 3-nitro-l,2,4-triazole-5-one(NTO,with its two lowest-energy conformers L_1 and L_2),ammonia(NH_3),and water(H_2O)molecules,is introduced for a theoretical survey of corresponding geometrical structure and localized bonding character.With the medium(or solvent)of H_2O and NH_3,three intermolecular hydrogen bonds formed in the NTO + NH_3 + H_2O system would lower the overall molecular energy and stabilize.
机译:由高能化合物3-硝基-1,2,4-三唑-5-酮(NTO,具有两个最低能构象L_1和L_2),氨(NH_3)和水(H_2O)组成的ANTO分子系统引入分子以对相应的几何结构和局部键合特性进行理论研究。在H_2O和NH_3的介质(或溶剂)下,NTO + NH_3 + H_2O系统中形成的三个分子间氢键会降低总分子能并稳定。

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