neodymium N,N-dibutylcarbamate

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: neodymium N,N-dibutylcarbamate
• 英文别名: [Nd(O₂CNBu₂)₃]_n；Nd(O₂CNBu₂)₃；Nd(O2CNBu2)3；neodymium tris-(N,N-dibutylcarbamate)
• 化学式: 3C₉H₁₈NO₂*Nd
• 分子量: 660.982
• InChiKey: NEWARYJFZJYHRE-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  1.23
• 重原子数：
  13.0
• 可旋转键数：
  6.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  43.37
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  neodymium N,N-dibutylcarbamate 、 五氟苯酚 以 乙二醇二甲醚 为溶剂， 以60%的产率得到[NH₂Bu₂][OC₆F₅]
  参考文献：
  名称：

  From lanthanide chlorides to lanthanide pentafluorophenolates via lanthanide N,N-dialkylcarbamates

  摘要：

  Neodymium and terbium pentafluorophenolates, containing 1,10-phenanthroline as ancillary ligand, [Ln(OC6F5)(3)(phen)(3)], (1 Ln = Nd, 2 Ln = Tb) have been synthesized by reacting the N,N-dibutylcarbamato complexes, [Ln(O2CNBu2)(3)], easily obtained from aqueous solutions of lanthanide salts, with C6F5OH in the presence of 1,10-phenanthroline. The formation of the sparingly soluble hydrated compound [Tb(OC6F5)(3)(phen)(2)(H2O)center dot phen], 3, was observed, due to fortuitous presence of water. Single crystal X-ray diffraction studies on compounds 1, 3 and 3.DME (DME = dimethoxyethane) showed coordination numbers (CN) 9 for neodymium in 1 and 8 for terbium in 3 and 3 center dot DME, where only two 1,10-phenanthroline ligands are coordinated to terbium, the third forming two hydrogen bonds with the coordinated water. The structural characterisation of [NH2Bu2][C6F5O], 4, showed the organisation of the product in ionic quartets. The photoluminescence spectra of 1 and 2 displayed the typical emissions related to the lanthanide centre in the NIR and visible region, respectively. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2014.10.004
• 作为产物：
  描述：

  二正丁胺 、 二氧化碳 、 neodymium(III) chloride hexahydrate 以 正庚烷 、 水 为溶剂， 以89%的产率得到neodymium N,N-dibutylcarbamate
  参考文献：
  名称：

  从水溶液中萃取镧系元素离子到烃中制备N，N-二烷基氨基甲酸镧系元素配合物

  摘要：

  镧系元素很容易从其氯化物的水溶液中以N，N-二丁基氨基甲酸酯络合物的形式萃取到用CO 2饱和的二丁胺的庚烷溶液中。产物以高收率回收并且可溶于烃。衍生物[Ln（O 2 CNBu 2）3 ] n [Ln = Nd（1），Eu（2），Tb（3）]，[NH 2 Bu 2 ] 2 [Ln 4（CO 3）（O 2 CNBu）2）12 ] [Ln = Tb（4），Sm（5），Eu（6）]和[Sm 4（CO 3）（O 2 CNBu 2）10 ]，7。解决了4的晶体和分子结构; sa和5配合物5和6被发现是同构的。配合物的质谱1 - 3，4，和7（在MeCN /甲苯）显示，平衡存在于溶液中。在CO 2的存在下，化合物2在甲苯中与NHBz 2反应，得到[NH2 Bz 2 ] [Eu（O 2 CNBz 2）4 ]，8通过配体交换过程。通过热处理，得到8 [Eu（O 2 CNBz 2）3 ] n，9。用类似的过程[钐（O

  DOI：

  10.1021/ic402936z

文献信息

• <i>N</i> , <i>N</i> ‐Dialkylcarbamato Lanthanide Complexes, a Series of Isotypical Coordination Compounds
  作者：Ulrich Baisch、Daniela Belli Dell’Amico、Fausto Calderazzo、Luca Labella、Fabio Marchetti、Alessandra Merigo

  DOI：10.1002/ejic.200300649

  日期：2004.3

  (Ln = Pr, Nd, Eu, Gd, Ho, Er, Yb, Lu, R = iPr; Ln = Nd, Eu, Gd, R = Bu; Ln = Nd, R = Et), using [LnCl3(ether)x] (ether = THF or dimethoxyethane, DME), NHR2, and CO2 are reported. X-ray diffraction of the diisopropylcarbamato derivatives, including a reinvestigation of [Yb4(O2CNiPr2)12], showed these complexes to be tetranuclear and isotypical over a range of 12 atomic numbers. The lanthanide contraction

  [Ln(O2CNR2)3] (Ln = Pr, Nd, Eu, Gd, Ho, Er, Yb, Lu, R = iPr; Ln = Nd, Eu, Gd ，R = Bu；Ln = Nd，R = Et)，使用 [LnCl3(ether)x]（醚 = THF 或二甲氧基乙烷，DME），报告了 NHR2 和 CO2。二异丙基氨基甲酸衍生物的 X 射线衍射，包括对 [Yb4(O2CNiPr2)12] 的重新研究，表明这些配合物在 12 个原子序数的范围内是四核和同型的。基于四种不同类型的 Ln-O 键的长度评估了镧系元素收缩。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)
• From lanthanide chlorides to lanthanide pentafluorophenolates via lanthanide N,N-dialkylcarbamates
  作者：Lidia Armelao、Daniela Belli Dell’Amico、Gregorio Bottaro、Paola Falvo、Luca Labella、Fabio Marchetti、Daniela Parisi、Simona Samaritani

  DOI：10.1016/j.poly.2014.10.004

  日期：2015.1

  Neodymium and terbium pentafluorophenolates, containing 1,10-phenanthroline as ancillary ligand, [Ln(OC6F5)(3)(phen)(3)], (1 Ln = Nd, 2 Ln = Tb) have been synthesized by reacting the N,N-dibutylcarbamato complexes, [Ln(O2CNBu2)(3)], easily obtained from aqueous solutions of lanthanide salts, with C6F5OH in the presence of 1,10-phenanthroline. The formation of the sparingly soluble hydrated compound [Tb(OC6F5)(3)(phen)(2)(H2O)center dot phen], 3, was observed, due to fortuitous presence of water. Single crystal X-ray diffraction studies on compounds 1, 3 and 3.DME (DME = dimethoxyethane) showed coordination numbers (CN) 9 for neodymium in 1 and 8 for terbium in 3 and 3 center dot DME, where only two 1,10-phenanthroline ligands are coordinated to terbium, the third forming two hydrogen bonds with the coordinated water. The structural characterisation of [NH2Bu2][C6F5O], 4, showed the organisation of the product in ionic quartets. The photoluminescence spectra of 1 and 2 displayed the typical emissions related to the lanthanide centre in the NIR and visible region, respectively. (C) 2014 Elsevier Ltd. All rights reserved.
• Preparation of <i><i>N,N</i></i>-Dialkylcarbamato Lanthanide Complexes by Extraction of Lanthanide Ions from Aqueous Solution into Hydrocarbons
  作者：Lidia Armelao、Daniela Belli Dell’Amico、Paolo Biagini、Gregorio Bottaro、Stefano Chiaberge、Paola Falvo、Luca Labella、Fabio Marchetti、Simona Samaritani

  DOI：10.1021/ic402936z

  日期：2014.5.19

  Lanthanides are easily extracted as N,N-dibutylcarbamato complexes from aqueous solutions of their chlorides into heptane solutions of dibutylamine saturated with CO2. The products are recovered in high yields and are soluble in hydrocarbons. The derivatives [Ln(O2CNBu2)3]n [Ln = Nd (1), Eu (2), Tb (3)], [NH2Bu2]2[Ln4(CO3)(O2CNBu2)12] [Ln = Tb (4), Sm (5), Eu (6)], and [Sm4(CO3)(O2CNBu2)10], 7, have

  镧系元素很容易从其氯化物的水溶液中以N，N-二丁基氨基甲酸酯络合物的形式萃取到用CO 2饱和的二丁胺的庚烷溶液中。产物以高收率回收并且可溶于烃。衍生物[Ln（O 2 CNBu 2）3 ] n [Ln = Nd（1），Eu（2），Tb（3）]，[NH 2 Bu 2 ] 2 [Ln 4（CO 3）（O 2 CNBu）2）12 ] [Ln = Tb（4），Sm（5），Eu（6）]和[Sm 4（CO 3）（O 2 CNBu 2）10 ]，7。解决了4的晶体和分子结构; sa和5配合物5和6被发现是同构的。配合物的质谱1 - 3，4，和7（在MeCN /甲苯）显示，平衡存在于溶液中。在CO 2的存在下，化合物2在甲苯中与NHBz 2反应，得到[NH2 Bz 2 ] [Eu（O 2 CNBz 2）4 ]，8通过配体交换过程。通过热处理，得到8 [Eu（O 2 CNBz 2）3 ] n，9。用类似的过程[钐（O