N-二茂铁甲酰基-N’-对乙酰基苯基硫脲的晶体及分子结构  

Studies on Intramolecular Hydrogen Bond of N - Ferrocenoyl - N - 4 - acetyl phenyl thiourea

作　　者：王积涛[1] 袁耀锋[1] 许育明[1] 张蕴文[1] 王如骥[2] 王宏根[2] 

机构地区：[1]南开大学化学系,天津300071 [2]南开大学中心实验室,天津300071

出　　处：《化学学报》1996年第1期32-37,共6页Acta Chimica Sinica

基　　金：国家自然科学基金;国家教委博士点基金资助的课题

摘　　要：合成的标题化合物晶体属单斜晶系,空间群为P2_(1/a),晶胞参数为:a=0.9771(2),b=1.6752(6),c=1.1552(3)nm;β=109.23(2)°,体积V=1.785(2)nm^3,Z=4,D_x=1.42g/cm^3,最终偏差因子R=0.047,R_w=0.051.结构分析表明,在N′H—C(S)一NH—C(O)中的羰基氧和N′上的氢之间生成分子内氢键,其为包括氢原子在内的平面六元环,并且与二茂铁中的两个茂环平行.结合HNMR,IR谱予以确证,指出N原子上的氢应在高场(～8.0),N′上的氢原子化学位移应在低场(～12.0).Synthesis and crystal structure of title molecule is reported here. The crystal belongs to monoclinic, space group P 21/a with unit cell arameters of a = 0. 9771(2), b = 1. 6752(6), c = 1. 1552(3)nm,β= 109. 23(2)°, V= 1.785(2)nm3, Mr = 406. 21, Z = 4, Dx = 1. 42g/cm3. The final refinement converges with R = 0. 047 and Rω= 0. 051 for 1603 observed independent reflections. In this crystal, there is an intramolecular hydrogen bond between the amino and carbonyl group of N'H-C(S)-NH-C(O), which forms a planar six - membered ring and is parallel to the Cp ring of ferrocene moiety. The proton on N H(between phenyl and thiocarbonyl) gives δ 12.8 at lower field due to the intramolecular deshielding effect and that of NH ( between the carbonyl and thiocarbonyl)δ8.5 at high field.

关 键 词：酰基硫脲 二茂铁 晶体结构 分子结构 NMR IR 

分 类 号：O627.81[理学—有机化学]