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化学学报
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化学学报 ›› 2004, Vol. 62 ›› Issue (16): 1472-1476. 上一篇    下一篇

研究论文

N-(2-氟苯甲酰基)-N'-4-甲基苯基硫脲的结构和构型研究

周为群1,2, 陆路德1, 杨绪杰1, 曹阳2   

  1. 1. 南京理工大学化工学院, 南京, 210094;
    2. 苏州大学化学化工学院, 苏州, 215006
  • 投稿日期:2003-04-08 修回日期:2004-04-23 发布日期:2014-02-17
  • 通讯作者: wqzhou@suda.edu.en
  • 作者简介:陆路德:E-mail:wqzhou@suda.edu.en
  • 基金资助:
    苏州大学江苏省有机合成重点实验室(No.S-8109106)资助项目.

Conformations and Structure of N-(2-Flurobenzoyl)-N’-4-tolythiourea

ZHOU Wei-Qun1,2, LU Lu-De1, YANG Xu-Jie1, CAO Yang2   

  1. 1. School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094;
    2. School of Chemistry and Chemical Engineering, Suzhou University, Suzhou 215006
  • Received:2003-04-08 Revised:2004-04-23 Published:2014-02-17

PDF

341

被引次数

4

合成了未见报道的N-(2-氟苯甲酰基)-N'-4-甲基苯基硫脲(FBTT),并测定了其晶体结构.晶体属三斜晶系,空间群P1,a=0.8413(5)nm,b=0.9532(5)nm,c=0.9927(6)nm,α=66.24(2)°,β=85.40(2)°,γ=72.27(2)°,V=0.693.2(7)nm3,Z=2.利用量子化学密度泛函理论,以步长为30°旋转扭角θ[N(2)-C(14)-N(1)-H(12)]得势能曲线.优化的最稳定的构型与得到的晶体结构一致.讨论了分子的构型,估算了氢键的键能.

关键词: 苯基硫脲, 晶体结构, 密度泛函理论, 构型, 氢键

The crystal and molecular structure of the N-(2-flurobenzoyl)-N'-4-tolylthiourea (FBTT) (C15H13-N2OFS, Mr=288.34) was determined by X-ray diffraction.The crystal structure is of triclinic, space group: P1, a=0.8413(5) nm, b=0.9532(5) nm, c=0.9927(6) nm, α=66.24(2)°, β=85.40(2)°, γ=72.27(2)°, V=0.6932(7) nm3 and Z=2.The intramolecular hydrogen bonds of N-(2-flurobenzoyl)-N'-4-tolylthiourea were discussed.Minimum energy conformations from DFT (B3LYP) method were calculated as a function of the torsion angle θ[C(13)—N(1)—C(14)—N(2)] varied every 30°.The theoretical calculations are carried out to compare with experimental results of the molecular conformations.The optimized geometry corresponding to crystal structure is the most stable conformation in all theoretical calculations.The energies of hydrogen bonds are estimated.

Key words: benzoylthiourea, crystal structure,DFT, conformation, intramolecular H-bond