[Zn(2,6-naphthalenedicarboxylic acid(-2H))(dimethylformamide)]_n | 1444309-60-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: [Zn(2,6-naphthalenedicarboxylic acid(-2H))(dimethylformamide)]_n
• CAS: 1444309-60-7
• 化学式: C₃H₇NO*C₁₂H₆O₄*Zn
• 分子量: 352.662
• InChiKey: OBRDVQLGXFVBBG-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -0.73
• 重原子数：
  22.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  100.57
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  Zn₂(2,6-naphthalenedicarboxylic acid)₂(N,N'-dimethylformamide)₂(H₂O)₄ 、 [Zn(2,6-naphthalenedicarboxylic acid(-2H))(dimethylformamide)]_n 、 zinc(II) 1,6-naphthalenedicarboxylate 在 air 作用下， 反应 3.0h， 生成 zinc(II) oxide
  参考文献：
  名称：

  Preparation of zinc oxide nanoparticles from nanoporous metal–organic framework with one-dimensional channels occupied with guest water molecules

  摘要：

  A new nanoporous metal-organic framework Zn-2(NDC)(2)(DMF)(2)(H2O)(4) (1 center dot DMF center dot H2O) [H2NDC = 2,6-naphthalene dicarboxylic acid and DMF = N,N'-dimethylformamide], with guest water molecules has been synthesized and characterized. This MOF is made up of a stacked arrangement of four-connected layers. Stacked arrangement of layers results in formation of nanoporous channels. The thermal stabilities of 1 center dot DMF center dot H2O and 1 center dot DMF were studied by TGA (thermo gravimetric analyses). The host and the apohost frameworks of 1 center dot DMF center dot H2O, 1 center dot DMF and 1 were used for preparation of ZnO nanomaterials. With calcination of the host framework of 1 center dot DMF center dot H2O, ZnO nanoparticles can be fabricated. By the same process on the apohost frameworks of 1 center dot DMF and 1, agglomerated nanoparticles of ZnO were formed. (C) 2015 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2015.07.025
• 作为产物：
  描述：

  zinc(II) nitrate hexahydrate 、 2,6-萘二羧酸 、 N,N-二甲基甲酰胺 反应 66.67h， 以78%的产率得到[Zn(2,6-naphthalenedicarboxylic acid(-2H))(dimethylformamide)]_n
  参考文献：
  名称：

  Influential factors on assembly of first-row transition metal coordination polymers

  摘要：

  Herein, twenty-seven coordination polymers were synthesised using Mn2+, Co2+, Ni2+, Cu2+ and Zn2+ in organic solvents. Structural analyses show that metal ions are the most important factor that influences coordination polymer assembly. Metal ions determine the type of metal centre and structural topology. The organic ligand benzene dicarboxylic acid is the second most influential factor. Synthetic conditions are not key factors in this research system. (C) 2013 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2013.03.042

文献信息

• Structural Studies and Computer Simulation of the Inclusion of Aromatic Hydrocarbons in a Zinc 2,6-Naphthalene Dicarboxylate Framework Compound
  作者：R. Nandini Devi、Mark Edgar、Jorge Gonzalez、Alexandra M. Z. Slawin、David P. Tunstall、Paramjit Grewal、Paul A. Cox、Paul A. Wright

  DOI：10.1021/jp0306949

  日期：2004.1.1

  We have examined the structural response of a zinc 2,6-naphthalene dicarboxylate framework solid, isostructural with MOF-105, to the inclusion during crystallization of dimethylformamide, benzene, toluene, and p-xylene. These compounds, which are made up of a stacked arrangement of four-connected layers, crystallize in the space group P2(1)/c with [Zn-2(ndc)(2)(DMF)(2)].1.6DMF (1), a = 8.075(1) Angstrom, b =16.891(2) Angstrom, c = 12.673(2) Angstrom, beta = 92.90(1)degrees, [Zn-2(ndc)(2)(DMF)(2)].C6H6 (2) a = 8.340(2)Angstrom, b = 15.660(4) Angstrom, c = 13.008(4) Angstrom, beta = 91.340(5)degrees, [Zn-2(ndc)(2)(DMF)(2)].C7H8 (3), a = 8.183(2) Angstrom, b = 16.245(3) Angstrom, c = 12.920(3) Angstrom, beta = 91.976(4)degrees, and [Zn-2(ndc)(2)(DMF)(2)].C8H10 (4), a = 7.973(2) Angstrom, b = 16.946(3) Angstrom, c = 12.922(3) Angstrom, beta = 92.798(4)degrees. The structure is found to include p-xylene with high selectivity from mixtures of xylene isomers. In the presence of only o- or m-xylene as an additive, the structure does not crystallize. The mobility of fully deuterated benzene and toluene within compounds 2 and 3 over the temperature ranges 123-294 and 173-294 K, respectively, has been measured by H-2 NMR using the quadrupole echo technique. Benzene is found to execute rapid hopping around its C-6 axis over the entire temperature range studied with an activation energy of 6(1) kJ mol(-1). The only motion of the toluene is rapid rotation of the -CD3 group. Computational modeling of the structures successfully reproduces the crystal structures and the changes in unit cell parameters and indicates that the binding energies of m-xylene within the structure are less favorable than those for p-xylene, predominantly as a result of the distortion of the framework required to accommodate the m-xylene. These lower binding energies explain the high selectivity for the uptake of p-xylene during crystallization.