bis(1-H-benzotriazolylmethyl)selenide | 1003310-36-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并三唑类
• 英文名称: bis(1-H-benzotriazolylmethyl)selenide
• 英文别名: 1-(Benzotriazol-1-ylmethylselanylmethyl)benzotriazole；1-(benzotriazol-1-ylmethylselanylmethyl)benzotriazole
• CAS: 1003310-36-8
• 化学式: C₁₄H₁₂N₆Se
• 分子量: 343.249
• InChiKey: XWYGUAWRFHXAGQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  61.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  sodium perchlorate monohydrate 、 bis(η3-allyl-μ-chloropalladium(II)) 、 bis(1-H-benzotriazolylmethyl)selenide 、 乙腈 以 甲醇 、 二氯甲烷 为溶剂， 以70%的产率得到[(η3-allyl)palladium(II)(bis(1-H-benzotriazolylmethyl)selenide)][ClO4]*CH3CN
  参考文献：
  名称：

  Reactions of μ-dichlorobis(η3-allyl)palladium(II) with bis(1-H-benzo-triazolyl-methyl) selenide: Formation of unexpected polymeric structure with dormant Se donor site. Applications of the polymeric Pd-complexes in Heck coupling

  摘要：

  Bis(1-H-benzotriazolylmethyl)selenide (L) has been synthesized by reacting Se2- generated in situ with 1-(chloromethyl)-1H-benzotriazole. Proton. C-13 and Se-77 NMR spectra of L are characteristic. mu-Dichlorobis(eta(3)-allyl)palladium(II) reacts with L resulting in polymeric complexes which give single-crystals of stoichiometry [Pd(eta(3)-C3H5)(L)]center dot ClO4/PF6 center dot CH3CN (1/2). The single crystal X-ray diffraction analyses of these polymeric species reveal that they have chain type of structures, and anions through non-covalent interactions interlink these chains. On changing anion ClO4- with PF6- the nature of chain is not affected. The 1/2 have been found suitable for catalyzing Heck's C-C coupling reactions (TON up to 93,000: conversion up to 93%). (c) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2009.09.003

文献信息

• Reactions of μ-dichlorobis(η3-allyl)palladium(II) with bis(1-H-benzo-triazolyl-methyl) selenide: Formation of unexpected polymeric structure with dormant Se donor site. Applications of the polymeric Pd-complexes in Heck coupling
  作者：Dipanwita Das、Monika Singh、Ajai K. Singh

  DOI：10.1016/j.inoche.2009.09.003

  日期：2009.11

  Bis(1-H-benzotriazolylmethyl)selenide (L) has been synthesized by reacting Se2- generated in situ with 1-(chloromethyl)-1H-benzotriazole. Proton. C-13 and Se-77 NMR spectra of L are characteristic. mu-Dichlorobis(eta(3)-allyl)palladium(II) reacts with L resulting in polymeric complexes which give single-crystals of stoichiometry [Pd(eta(3)-C3H5)(L)]center dot ClO4/PF6 center dot CH3CN (1/2). The single crystal X-ray diffraction analyses of these polymeric species reveal that they have chain type of structures, and anions through non-covalent interactions interlink these chains. On changing anion ClO4- with PF6- the nature of chain is not affected. The 1/2 have been found suitable for catalyzing Heck's C-C coupling reactions (TON up to 93,000: conversion up to 93%). (c) 2009 Elsevier B.V. All rights reserved.