AM1 study of ammonium 3-nitro-1,2,4-triazole-5-onate (ANTO)

被引：0
|
作者：
Chang, CW [1 ]
Wong, YM [1 ]
Chang, TC [1 ]
Chen, C [1 ]
机构：
[1] Chung Cheng Inst Technol, Dept Appl Chem, Tahsi 33509, Tauyuan, Taiwan
来源：
PROPELLANTS EXPLOSIVES PYROTECHNICS | 1997年 / 22卷 / 04期
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D O I：
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中图分类号：
O69 [应用化学];
学科分类号：
081704 ;
摘要：
The geometrical structure of ANTO investigated by using AMI semiempirical MO calculation shows: that there are four distinguished intermolecular hydrogen bonding in the ANTO molecular/ionic system. The binding energies of NTO-/NH4+, NTO-/H2O and NH4+/H2O are -230.516 kcal/mol -136.671 kcal/mol and -14.664 kcal/mol, respectively. The charge densities show the deprotonation ability of various nitrogen's of NTO- ion. that result corresponds to some other's early study.
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页码：240 / 241
页数：2
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