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(2-tetrathiafulvalene[4,6-bis-(dipyridin-2'-ylamino)]-1,3,5-triazine) | 1391742-29-2

中文名称
——
中文别名
——
英文名称
(2-tetrathiafulvalene[4,6-bis-(dipyridin-2'-ylamino)]-1,3,5-triazine)
英文别名
6-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-2-N,2-N,4-N,4-N-tetrapyridin-2-yl-1,3,5-triazine-2,4-diamine
(2-tetrathiafulvalene[4,6-bis-(dipyridin-2'-ylamino)]-1,3,5-triazine)化学式
CAS
1391742-29-2
化学式
C29H19N9S4
mdl
——
分子量
621.794
InChiKey
XFLQJLZULLXXOF-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    6.4
  • 重原子数:
    42
  • 可旋转键数:
    7
  • 环数:
    7.0
  • sp3杂化的碳原子比例:
    0.0
  • 拓扑面积:
    198
  • 氢给体数:
    0
  • 氢受体数:
    13

反应信息

  • 作为反应物:
    描述:
    zinc perchlorate(2-tetrathiafulvalene[4,6-bis-(dipyridin-2'-ylamino)]-1,3,5-triazine)二氯甲烷乙腈 为溶剂, 以81%的产率得到([(H2O)2Zn(2-tetrathiafulvalene[4,6-bis-(dipyridin-2'-ylamino)]-1,3,5-triazine)](ClO4)2)2
    参考文献:
    名称:
    Tetrathiafulvalene-Triazine-Dipyridylamines as Multifunctional Ligands for Electroactive Complexes: Synthesis, Structures, and Theoretical Study
    摘要:
    The electroactive ligands (2,4-bis-tetrathiafulvalene[6-(dipyridin-2'-ylamino)]-1,3,5-triazine) TTF2-tz-dpa (1) and (2-tetrathiafulvalene[4,6-bis-(dipyridin-2'-ylamino)]-1,3,5-triazine) TTF-tz-dpa(2) (2) have been synthesized by palladium cross-coupling catalysis, and the single crystal X-ray structure for 1 was determined. In the solid state the TTF and triazine units are practically coplanar and short intermolecular S center dot center dot center dot S contacts are established. Two neutral and one tetracationic Zn(II) complexes, formulated as (TTF2-tz-dpa)ZnCl2 (3), [ZnCl2(TTF-tz-dpa(2))Zn(H2O)Cl-2] (4), and ([(H2O)(2)Zn(TTF-tz-dpa(2))](ClO4)(2)}(2) (5) have been crystallized and analyzed by single crystal X-ray analysis. A peculiar feature is the evidence for anion-pi interactions, as shown by the short Cl center dot center dot center dot triazine and O(perchlorate)center dot center dot center dot triazine distances of 3.52 and 3.00 angstrom, respectively. A complex set of intermolecular pi center dot center dot center dot pi, S center dot center dot center dot S and hydrogen bonding interactions sustain the supramolecular organizations of the complexes in the solid state. Electronic absorption spectra provide evidence for the intramolecular charge transfer from TTF to triazine, also supported by time-dependent density functional theory (TD DFT) calculations.
    DOI:
    10.1021/ic301117h
  • 作为产物:
    描述:
    (trimethylstannyl)tetrathiafulvalene 、 6-chloro-N(2),N(2),N(4),N(4)-tetra( pyridin-2-yl)-1,3,5-triazine-2,4-diamine 在 四(三苯基膦)钯 作用下, 以 甲苯 为溶剂, 以81%的产率得到(2-tetrathiafulvalene[4,6-bis-(dipyridin-2'-ylamino)]-1,3,5-triazine)
    参考文献:
    名称:
    Tetrathiafulvalene-Triazine-Dipyridylamines as Multifunctional Ligands for Electroactive Complexes: Synthesis, Structures, and Theoretical Study
    摘要:
    The electroactive ligands (2,4-bis-tetrathiafulvalene[6-(dipyridin-2'-ylamino)]-1,3,5-triazine) TTF2-tz-dpa (1) and (2-tetrathiafulvalene[4,6-bis-(dipyridin-2'-ylamino)]-1,3,5-triazine) TTF-tz-dpa(2) (2) have been synthesized by palladium cross-coupling catalysis, and the single crystal X-ray structure for 1 was determined. In the solid state the TTF and triazine units are practically coplanar and short intermolecular S center dot center dot center dot S contacts are established. Two neutral and one tetracationic Zn(II) complexes, formulated as (TTF2-tz-dpa)ZnCl2 (3), [ZnCl2(TTF-tz-dpa(2))Zn(H2O)Cl-2] (4), and ([(H2O)(2)Zn(TTF-tz-dpa(2))](ClO4)(2)}(2) (5) have been crystallized and analyzed by single crystal X-ray analysis. A peculiar feature is the evidence for anion-pi interactions, as shown by the short Cl center dot center dot center dot triazine and O(perchlorate)center dot center dot center dot triazine distances of 3.52 and 3.00 angstrom, respectively. A complex set of intermolecular pi center dot center dot center dot pi, S center dot center dot center dot S and hydrogen bonding interactions sustain the supramolecular organizations of the complexes in the solid state. Electronic absorption spectra provide evidence for the intramolecular charge transfer from TTF to triazine, also supported by time-dependent density functional theory (TD DFT) calculations.
    DOI:
    10.1021/ic301117h
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文献信息

  • Tetrathiafulvalene-Triazine-Dipyridylamines as Multifunctional Ligands for Electroactive Complexes: Synthesis, Structures, and Theoretical Study
    作者:Diana G. Branzea、Arnaud Fihey、Thomas Cauchy、Abdelkrim El-Ghayoury、Narcis Avarvari
    DOI:10.1021/ic301117h
    日期:2012.8.6
    The electroactive ligands (2,4-bis-tetrathiafulvalene[6-(dipyridin-2'-ylamino)]-1,3,5-triazine) TTF2-tz-dpa (1) and (2-tetrathiafulvalene[4,6-bis-(dipyridin-2'-ylamino)]-1,3,5-triazine) TTF-tz-dpa(2) (2) have been synthesized by palladium cross-coupling catalysis, and the single crystal X-ray structure for 1 was determined. In the solid state the TTF and triazine units are practically coplanar and short intermolecular S center dot center dot center dot S contacts are established. Two neutral and one tetracationic Zn(II) complexes, formulated as (TTF2-tz-dpa)ZnCl2 (3), [ZnCl2(TTF-tz-dpa(2))Zn(H2O)Cl-2] (4), and ([(H2O)(2)Zn(TTF-tz-dpa(2))](ClO4)(2)}(2) (5) have been crystallized and analyzed by single crystal X-ray analysis. A peculiar feature is the evidence for anion-pi interactions, as shown by the short Cl center dot center dot center dot triazine and O(perchlorate)center dot center dot center dot triazine distances of 3.52 and 3.00 angstrom, respectively. A complex set of intermolecular pi center dot center dot center dot pi, S center dot center dot center dot S and hydrogen bonding interactions sustain the supramolecular organizations of the complexes in the solid state. Electronic absorption spectra provide evidence for the intramolecular charge transfer from TTF to triazine, also supported by time-dependent density functional theory (TD DFT) calculations.
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