In:
European Journal of Inorganic Chemistry, Wiley, Vol. 2006, No. 15 ( 2006-08), p. 2959-2965
Abstract:
Hexamethylenetetrammonium salts, composed of energetic anions 3,5‐dinitropyrazolate, 4,5‐dinitroimidazolate, 3,5‐dinitro‐1,2,4‐triazolate, 5‐nitrotetrazolate, perchlorate, nitrate and azide, were synthesized and characterized. The structure of N ‐methyl‐hexamethylenetetrammonium 3,5‐dinitro‐1,2,4‐triazolate ( 6 ) was confirmed by X‐ray analysis. The standard enthalpies of formation for the new salts were calculated by using the computationally feasible DFT(B3LYP) and MP2 methods in conjunction with an empirical approach based on the densities of the salts. The calculated values range from Δ H f ° = –30.6 ( 7 ) to +468.8 kJ · mol –1 ( 10 ) where the experimental densities 〉 1.35 g cm –3 . (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)
Type of Medium:
Online Resource
ISSN:
1434-1948
,
1099-0682
DOI:
10.1002/ejic.v2006:15
DOI:
10.1002/ejic.200600148
Language:
English
Publisher:
Wiley
Publication Date:
2006
detail.hit.zdb_id:
1475009-0
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