Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (16): 1472-1476. Previous Articles     Next Articles

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

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