摘要
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 P2_1/n,a=0.5618(1),b=0.8487(4),c=1.7865(3)nm,Bβ=93.53(1)°,Z=4,D。=1.298 g·cm^(-3),最终偏离因子 R=0.0396;2属单斜晶系,空间群 P 2_1/n,a=0.9096(6),b=0.8991(4),c=1.0659(8)nm,β=105.59(6)°,Z=4,D。=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。
In present paper,we have determined the crystal and molecular structures of p-methylphenyl-thiourea(1)and p-bromophenyl-thiourea(2)by X-ray diffraction methods.The crystal of(1)is monoclinic,space group P 2_1/n,with unit cell constants a=0.5618(1),b=0.8487(4),c=1.7865(3)nm,β=93.53(1)°,Z=4,D_c=1.298g.cm^(-3).The final devia-tion factor R=0.0396,R_w=0.0564.The crystal of 2 is monoclinic,space group P 2_1/n,withunit cell constants a=0.9096(6),b=0.8991(4),c=1.0659(8)nm,β=105.59(6)°,Z=4and D_c=1.836g·cm^(-3).The final deviation factor R=0.073,R_w=0.0560.The thiourea moieties in 1 and 2 formed by the atoms S(1),C(1),N(1)and N(2)have been found to be planar.Dihedral angle between this plane and benzene ring are 63.5°for 1 and 68.6° for 2.The Quantum chemistry calculation of 1 has been undertaken,andthe results are compatible with those of crystal structure determination.
出处
《有机化学》
SCIE
CAS
CSCD
北大核心
1991年第4期388-392,共5页
Chinese Journal of Organic Chemistry
关键词
对甲苯基硫脲
对溴苯基硫脲
晶体
crystal structure electronic structures,p-methylphenyl thiourca.p-bromophenylthiourea.
