TY - JOUR
T1 - Crystal structure of a novel green initiating explosive calcium nitriminotetrazolate pentahydrate
AU - Tong, Wen Chao
AU - Wang, Shi Wei
AU - Wu, Bi Dong
AU - Yang, Li
AU - Zhang, Tong Lai
PY - 2013/10
Y1 - 2013/10
N2 - The single crystal of calcium nitriminotetrazolate pentahydrate [Ca(NATZ)(H2O)5], a novel green initiating explosive was prepared by slow evaporation method. Its structure was characterized by a X-ray diffractometer. The crystal is triclinic, space group P1̄ with crystal parameters of a=0.64803(13)nm, b=0.74328(16) nm, c=1.0348(2) nm, α=74.482(8)°, β=72.487 (9)°, γ=74.755(9)°, V=0.44888(16) nm3, Z=4, Dc=2.050 g·cm-3. On the basis of the structure characteristics of Ca(NATZ)(H2O)5, its decomposition mechanism was studied. The full optimized geometry and orbital energy analysis of Ca(NATZ)(H2O)5 were performed with the HF6-311G and B3LYP-6-311G methods using the Gaussian 03 program. Its thermal stability was studied. Rusults show there are two steps in its thermal decomposition which is agreed with expriments.
AB - The single crystal of calcium nitriminotetrazolate pentahydrate [Ca(NATZ)(H2O)5], a novel green initiating explosive was prepared by slow evaporation method. Its structure was characterized by a X-ray diffractometer. The crystal is triclinic, space group P1̄ with crystal parameters of a=0.64803(13)nm, b=0.74328(16) nm, c=1.0348(2) nm, α=74.482(8)°, β=72.487 (9)°, γ=74.755(9)°, V=0.44888(16) nm3, Z=4, Dc=2.050 g·cm-3. On the basis of the structure characteristics of Ca(NATZ)(H2O)5, its decomposition mechanism was studied. The full optimized geometry and orbital energy analysis of Ca(NATZ)(H2O)5 were performed with the HF6-311G and B3LYP-6-311G methods using the Gaussian 03 program. Its thermal stability was studied. Rusults show there are two steps in its thermal decomposition which is agreed with expriments.
KW - Calcium nitriminotetrazolate pentahydrate
KW - Crystal structure
KW - Initiating explosive
KW - Physical chemistry
KW - Theoretical investigation
UR - http://www.scopus.com/inward/record.url?scp=84891853941&partnerID=8YFLogxK
U2 - 10.3969/j.issn.1006-9941.2013.05.004
DO - 10.3969/j.issn.1006-9941.2013.05.004
M3 - Article
AN - SCOPUS:84891853941
SN - 1006-9941
VL - 21
SP - 578
EP - 582
JO - Hanneng Cailiao/Chinese Journal of Energetic Materials
JF - Hanneng Cailiao/Chinese Journal of Energetic Materials
IS - 5
ER -
