高等学校化学学报

高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (S1): 5.

• 研究论文 • 上一篇    下一篇

2-(2-苯并咪唑基)-4,4,5,5-四甲基-3-氧化咪唑啉-1-氧基自由基的合成、晶体结构与量化计算

刘志亮, 赵斌, 姜宗慧, 闫世平   

  1. 南开大学化学系, 天津 300071
  • 收稿日期:2001-06-26 出版日期:2001-12-31 发布日期:2001-12-31
  • 通讯作者: 姜宗慧(1940年出生),女,教授,博士生导师;主要从事功能配合物及金属一自由基类分子磁性研究.
  • 基金资助:

    国家自然科学基金(批准号:29871019)和博士点基金(批准号:98005311)资助项目.

Synthesis, Crystal Structure and Quantum Chemistry Calculation of 2-(2-benzimidazlyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazolyl-3-oxide-1-oxy

LIU Zhi-Liang, ZHAO Bin, JIANG Zong-Hui, YAN Shi-Ping   

  1. Department of chemistry, NanKai University, Tianjin 300071, China
  • Received:2001-06-26 Online:2001-12-31 Published:2001-12-31

PDF (PC)

摘要：

报道了2-(2-苯并咪唑基)-4, 4, 5, 5-四甲基-3-氧化咪唑啉-1-氧基自由基(NITBzImH)的合成和晶体结构.晶体属正交晶系Pbca空间群.a=0.87446(4), b=1.55600(8), c=2.01139(1) nm,α=β=γ=90°,Z=8,V=2.7368(2) nm3, R=0.0478,ωR=0.1101;并用密度泛函(DFT)计算了该自由基的自旋密度分布.

关键词: 自由基, 晶体结构, 自旋密度

Abstract:

The present paper describes the synthesis and crystal structure of 2-(2-benzimidazlyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazolyl-3-oxide-1-oxy (NITBzImH). The crystal structure was determined by X-ray single crystal diffraction technique. The crystal belongs to orthohombic system with space group Pbca. The unit cell parameter are:a=0.87446(4), b=1.55600(8), c=2.01139(1)nm, a=β=γ=90°,Z=8, V=2.7368(2)nm3, R=0.0478, wR=0.1101. The spin density distribution has been calculated by DFT method. It is confirmed that the spin density mainly distributes to N-O and of the radical.

Key words: Radical, Crystal Structure, Spin Density

中图分类号: 

TrendMD: