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有机化学
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有机化学 ›› 1991, Vol. 11 ›› Issue (4): 388-392. 上一篇    下一篇

研究论文

对甲苯基硫脲和对溴苯基硫脲的晶体结构和电子结构

王瑾玲;张欣;缪方明;韩玉真;唐有祺   

  1. 天津师范大学化学系;北京大学物理化学研究所
  • 发布日期:1991-08-25

Crystal and electronic structures of p-methylphenyl-thiourea and p-Bromophenyl-thiourea

WANG JINLING;ZHANG XIN;MIAO FANGMING;HAN YUZHEN;TANG YOUQI   

  • Published:1991-08-25

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784

被引次数

9

本文测定了对甲苯基硫脲(1)和对溴苯基硫脲(2)的晶体结构, 并用CNDO/2程序对生物活性较大的对甲苯基硫脲分子进行了量子化学计算。1属单斜晶系, 空间群P21/n, a=0.5618(1), b=0.8487(4), c=1.7865(3)nm, β=93.53(1)°, Z=4,Dc=1.298g.cm^-^3, 最终偏离因子R=0.0396; 2属单斜晶系, 空间群P21/n,a=0.9096(6), b=0.8991(4), c=1.0659(8)nm, β=105.59(6)°, Z=4,Dc=1.836g.cm^-^3, 最终偏离因子R=0.073。晶体结构测定结果表明, 硫脲部分的四个原子组成平面三角形, 苯环平面与硫脲平面的夹角分别为63.5°和68.6°。量化计算结果和晶体结构测定相吻合。

关键词: 晶体结构测定, 硫脲, 键长, 苯基, 计算, 溴化合物, 量子化学, 微分重叠全忽略近似, 键角, 电子结构

p-Methylphenylthiourea (I) is monoclinic, space group P21/n, with a 0.5618(1), b 0.8487(4), c 1.7865(3) nm, and b 93.53 (1)? Z = 4, dc = 1.298. The final R = 0.0396 and Rw = 0.0564. p-Bromophenylthiourea (II) is monoclinic, space group P21/n, with a 0.9096(6), b 0.8991(4), c 1.0659(8) nm, and b 105.59(6)? Z = 4, dc = 1.836. The final R = 0.073 and Rw = 0.0560. The thiourea moieties in I and II formed by the atoms S(1), C(1), N(1) and N(2) are planar. Dihedral angle between this plane and benzene ring are 63.5?for I and 68.5?for II. The quantum chem. calculation of I was undertaken, and the results are compatible with those of the crystal structure determination Atomic coordinates are given.

Key words: PHENYL GROUP, CRYSTAL STRUCTURE DETERMINATION, CALCULATION, THIOUREAS, BOND LENGTH, BOND ANGLE, BROMINE COMPOUNDS, QUANTUM CHEMISTRY, CNDO APPROXIMATION, ELECTRONIC STRUCTURE

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