AGNTO的制备和分子结构

Preparation and Molecular Structure of AGNTO

通过 3-硝基- 1， 2， 4-三唑- 5-酮（ NTO）与氨基胍重碳酸盐反应制备 NTO氨基胍盐，并用 X射线衍射、元素分析、红外光谱对其进行了表征 .晶体属于单斜晶系，空间群为 P21/n.晶体学参数为： a=0.67870(10)nm， b=2.7915(4)nm， c=1.2739(2)nm；β =96.930(10)°， V=2.3959(6)nm3， Z=12， Dc=1.698 g· cm－ 3，μ ( Mo Kα )=1.47 cm－ 1， F(000)=1272.晶体结构经全矩阵最小二乘法修正，最终偏离因子 R=0.0352， wR =0.0718.该盐是一种具有广泛应用前景的产气剂材料 .

AGNTO was prepared by mixing amino-carbamidine bicarbonate and 3-nitro-1, 2, 4-triazol-5-one. The product was characterized by element analysis and IR measurement. The crystal structure of AGNTO was determined by single crystal diffraction analysis. The crystal belongs to monoclinic space group P2(1)/n. Crystallographic data are: a = 0.67870(10) nm, b = 2.7915(4) nm, c = 1.2739(2) nm; beta = 96.930(10)degrees, V = 2.3959(6) nm(3), Z = 12, D-c = 1.698 g cm(-3), mu (Mo K-alpha) = 1.47 cm(-1), F(000) = 1272, R = 0.0352, wR = 0.0718. This salt would be a very promising energetic material, and it might be used as new gas generate agent.