ISSN:
1572-8943
Keywords:
crystal structure
;
lattice energy
;
lattice enthalpy
;
lead salt of NTO
;
preparation
;
quantum chemical calculation
;
thermal decomposition mechanism
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The single crystal of lead salt of 3-nitro-1,2,4-triazol-5-one (NTO), [Pb(NTO)2(H2O)] was prepared and its structure was determined by a four-circle X-ray diffractometer. The crystal is monoclinic, its space group is P21/n with crystal parameters of a=0.7262(1) nm, b=1.2129(2) nm, c=1.2268(3) nm, β=90.38(2)°, V=1.0806(2) nm3, Z=4, Dc=2.97 g cm−3, µ=157.83cm−1, F(000)=888. The final R is 0.027. By using SCF-PM3-MO method we obtained optimized geometry for [Pb(NTO)2⋅H2O] and particularly positions for hydrogen atoms. Through the analyses of MO levels and bond orders it is found that Pb atom bond to ligands mainly with its 6pz and 6py AOs. The thermal decomposition experiments are elucidated when [Pb(NTO)2⋅H2O] is heated, ligand water is dissociated first and NO2 group has priority of leaving. Based on the thermal analysis, the thermal decomposition mechanism of [Pb(NTO)2⋅H2O] has been derived. The lattice enthalpy and its lattice energy were also estimated.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1023/A:1010190811770
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