对羟基苯甲酸水为主体晶格的管状包合物的合成与晶体结构  

NOVEL INCLUSION COMPOUND BUILT OF TUNNEL-TYPE HOST LATTICES CONSTRUCTED FROM p-HYDROXYBENZOIC ACID AND WATER

作　　者：杨云霞[1] 李可[1] 王易佳[1] 李奇[1] 

机构地区：[1]北京师范大学化学学院,北京100875

出　　处：《北京师范大学学报（自然科学版）》2010年第2期160-165,共6页Journal of Beijing Normal University(Natural Science)

基　　金：国家自然科学基金资助项目(20571012;20871019)

摘　　要：合成了一种新颖的对羟基苯甲酸-水分子为主体晶格的[1,6-二(三甲胺)己烷]2价阳离子氢键包合物[((CH3)3N+-(CH2)6-N+(CH3)3)0.5.(p-HOC6H4COOH).(p-HOC6H4COO-).H2O],并进行了X射线晶体结构分析.该晶体属于单斜晶系,空间群为P21/c,晶胞参数:a=0.936 9(2)nm,b=1.219 2(2)nm,c=1.828 9(4)nm,β=95.56(3)°,V=2.079 3(7)nm3,μ(MoKa)=0.095 mm-1,Z=4,F(000)=844,Dc=1.260 g.cm-3.对于4 047(I>2σ(I))个可观察衍射点,最终偏离因子R=0.074 8,权重残差因子wR=0.212 4.该晶体结构中对羟基苯甲酸分子和其阴离子在自身形成氢键的同时,借助水分子形成了多个氢键而构建出具有一定大小的四方管道,2价阳离子则有序排列在管道中,主、客体之间存在客体端基甲基与主体形成的C—H…O弱氢键.New inclusion complex [（（CH3）3N＋-（CH2）6-N＋（CH3）3）0.5·（p-HOC6H4COOH）·（p-HOC6H4COO-）·H2O] was prepared and characterized by X-ray crystallography.Crystal data： monoclinic,space group P21/c,a=0.9369（2） nm,b=1.2192（2） nm,c=1.8289（4） nm,β=95.56（3） °,V=2.0793（7） nm3,μ（MoKa）=0.095 mm-1,Z=4,F（000）=844,Dc=1.260 g·cm-3.R=0.0748,wR=0.2124 for 4047 observed data.In the crystaline p-hydroxybenzoic acid,molecules and anions as well as water were connected by O—H…O hydrogen-bonds to form a square channel,in which well-ordered guest cations were arranged,van der Waals force together with weak C—H…O interactions existed between host and guest molecules played an important role in crystal structure of the new inclusion compound.

关 键 词：对羟基苯甲酸 (1 6-二(三甲胺)己烷)2价阳离子 包合物 晶体结构 氢键 

分 类 号：O484.1[理学—固体物理]