由游离的三氨基胍在非水溶剂中合成TAZ

由游离的三氨基胍和叠氮酸在非水溶剂中合成三氨基胍叠氮酸盐（ Ｔ Ａ Ｚ）,其结构由元素分析、质谱（ Ｍ Ｓ）和 Ｉ Ｒ谱所证实     

三氨基胍三硝基间苯二酚盐的制备、晶体结构及热分解

利用三氨基胍和斯蒂芬酸制备得到了三氨基胍三硝基间苯二酚盐, 培养出了可用于X射线衍射的单晶. 利用元素分析、红外光谱、差示扫描量热法(DSC)、热重-微分热重法(TG-DTG)和X射线单晶衍射等方法对标题化合物的组成和结构进行了表征. 晶体属于三斜晶系, 空间群为P-1, 晶胞参数a＝0.75554(15) nm, b＝0.90816(18) nm, c＝1.0264(2) nm, α＝101.61(3)°, β＝91.96(3)°, γ＝107.74(3)°, V＝0.6536(2) nm3; Dc＝1.775 g/cm3; Z＝2; F(000)＝360, μ＝0.160 mm－1, R1＝0.0479, ωR2＝0.0998. 晶体结构分析结果表明, 该化合物分子式为C7N9O7H11, 是由[C(N2H3)3]＋和(C6N3O8H2)－结合成的离子化合物, 分子中含有大量的氢键, 结构较为稳定. 热分析结果表明, 在10 K/min的升温速率下, 标题化合物的热分解过程由1个吸热峰和3个放热峰组成, 分解产物大部分为气相产物, 剩余残渣量在1%左右.     

Ab initio study on N,N′,N″‐triaminoguanidine

Electronic structure calculations and second‐order delocalizations in N,N′,N′′‐triaminoguanidine ( TAG ) have been studied by employing ab initio MO and density functional methods. There are total 10 rotational isomers on the potential energy (PE) surface of TAG . The effect of three amino groups substitution on guanidine ( Gu ) has been studied in terms of the primary and the secondary electron delocalizations in TAG by employing Natural Population Analysis (NPA). An increased electron delocalization is observed in protonated triaminoguanidine ( TAGP ) due to the three strong intramolecular hydrogen bonds and hence accounts for its extra stability. The increase in the electron delocalization upon protonation in TAG can be compared to that in guanidine. The absolute proton affinity (APA) of TAG is less than that of Gu . HOMA and NICS studies have been carried out to understand electron delocalization in TAGP . Copyright © 2007 John Wiley & Sons, Ltd.