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AM1 study of ammonium 3-nitro-1,2,4-triazole-5-onate (ANTO) (1997)

Cheng-Wei, Chang ; Yeong-Ming, Wong ; Te-Chuan, Chang ; [et al.]

Weinheim : Wiley-Blackwell

Propellants, Explosives, Pyrotechnics 22 (1997), S. 240-241

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ISSN: 0721-3115

Keywords: Chemistry ; Polymer and Materials Science

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology

Notes: The geometrical structure of ANTO investigated by using AM1 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.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/prep.19970220412

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