tetraaqua(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-3-ido-4-carboxylato-κ2N3,O4)nickel(II) monohydrate | 74308-63-7

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: tetraaqua(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-3-ido-4-carboxylato-κ2N3,O4)nickel(II) monohydrate
• 英文别名: tetraaqua(uracil-6-carboxylato)nickel(II) monohydrate；tetraaqua(orotato)nickel(II) monohydrate；Ni(1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid(2-))(H2O)4*H2O；tetraaqua(orotato-κ2N3,O4)nickel(II) monohydrate；[tetraaqua-orotato-nickel(II)]*(aqua)；aquaorotatonickel(II) monohydrate
• CAS: 74308-63-7
• 化学式: C₅H₁₀N₂NiO₈*H₂O
• 分子量: 302.848
• InChiKey: WNOTZHAWFJUVLM-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  2-氨基噻唑 、 tetraaqua(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-3-ido-4-carboxylato-κ2N3,O4)nickel(II) monohydrate 以 乙醇 、 水 为溶剂， 生成 mer-[bis(2-aminothiazole)-diaqua-orotato-nickel(II)]
  参考文献：
  名称：

  镍 (II) 与 2-氨基噻唑的维生素 B13 复合物的合成和光谱、热和结构表征，Mer-[Ni(HOr)(H2o)2(Ata)2]

  摘要：

  合成了mer-双(2-氨基噻唑)二水-乳清-镍(II)配合物mer-[Ni(HOr)(H2O)2(ata)2] (1)，并通过光谱（IR和UV/ vis) 和热研究。此外，配合物的晶体结构由单晶 X 射线衍射确定。该配合物在三斜晶系中结晶，空间群 P1̅。乳清酸配体通过嘧啶环的氮原子和作为双齿二价阴离子的羧酸根的氧原子与镍(II)原子配位。Ni(II) 离子的配位通过两个 2-氨基噻唑 (ata) 和两个水分子扩展到六个。在静态空气气氛中研究了热分解

  DOI：

  10.1515/znb-2007-0610
• 作为产物：
  描述：

  镍,[碳酸(2-)-κO]- 、 乳清酸 以 水 为溶剂， 生成 tetraaqua(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-3-ido-4-carboxylato-κ2N3,O4)nickel(II) monohydrate
  参考文献：
  名称：

  Hydrothermal crystallisation of metal (II) orotates (M=nickel, cobalt, manganese or zinc). Effect of 2,2-bipyridyl, 2,2-dipyridyl amine, 1-methyl-3-(2-pyridyl)pyrazole, phenanthroline and 2,9-dimethyl-1,10-phenanthroline upon structure

  摘要：

  Hydrothermal synthesis of orotic acid (H3L) with Ni(OAc)(2) (.) 4H(2)O gives a green ID co-ordinative network of composition [Ni(HL)(H2O)(3)] (3). The kinetic product [Ni(HL) (.) (H2O)]H2O (4) can be prepared by conventional crystallisation. When boiled in water it is transformed into the thermodynamically favoured trihydrate 3. An unstable blue phase 5 that could not be characterised was also observed. Hydrothermal synthesis of orotic acid and M(OAc)(2) (.) 4H(2)O (M = Ni, Co, Mn or Zn) and either 2,2-bipyridyl (bipy), 2,2-dipyridylamine (dpa), phenanthroline (phen), methyl-3-(2-pyridyl)pyrazole (pypz) or 2,9-dimethyl-1,10-phenanthroline (dmphen) gave infinite 1D co-ordinative networks of composition [M(HL)bipy(H2O)] (M = Co or Mn) (6-7) and complexes of composition [Ni(HL)bipy (H2O)(2)]2H(2)O (8); [Ni(HL)(dpa)(H2O)(2)]H2O (9); [Ni(HL)(phen)(H2O2)](.)2H(2)O (10); [Ni(HL)(C9H9N3)(H2O)(2)](.)2H(2)O (11); [Ni(HL)(dmphen)(H2O)] (12); [Zn(HL)bipy(H2O)] (13) and [Ni(HL)(dpa)(2)](H2O)-H-. (14). (C) 2002 Published by Elsevier Science B.V.

  DOI：

  10.1016/s0020-1693(02)00728-4

文献信息

• Revised molecular structure and vibrational spectra of tetraaqua(orotato)nickel(II) monohydrate: band assignment based on density functional calculations
  作者：Rafał Wysokiński、Barbara Morzyk-Ociepa、Tadeusz Głowiak、Danuta Michalska

  DOI：10.1016/s0022-2860(01)00893-6

  日期：2002.3

  to the deprotonated N1 pyrimidine atom and to the carboxylate oxygen atom of the orotate ligand, and to four water molecules. The lattice water molecule is involved in hydrogen bond to the coordinated water molecule, and not to the N3H group, as previously reported. The Raman and infrared spectra (4000–50 cm−1) of the title complex are presented, for the first time. The theoretical frequencies, infrared

  摘要 重新研究了[Ni(orotato)(H2O)4]· 的晶体、分子结构和振动光谱。单晶 X 射线衍射研究揭示了新的结构特征。结果表明，来自乳清酸配体的两个尿嘧啶环通过一对 N3–H3⋯O2 (-x+1, -y, -z+1) 氢键连接，导致形成标题复合物的中心对称二聚体在晶胞中。镍原子与去质子化的 N1 嘧啶原子和乳清酸盐配体的羧酸氧原子以及四个水分子结合。正如之前报道的那样，晶格水分子与配位的水分子形成氢键，而不是与 N3H 基团形成氢键。首次展示了标题复合物的拉曼光谱和红外光谱 (4000–50 cm-1)。理论频率，红外强度和拉曼散射活动已通过二阶 Moller-Plesset 和密度泛函 (B3LYP) 方法分别使用 LanL2DZ 和 D95V∗∗/LanL2DZ 基组计算。B3LYP 预测的红外和拉曼光谱与实验非常吻合。根据计算出的势能分布 (PED) 进行了详细的频带分
• The first dinuclear orotate complex: Syntheses, spectral, thermal and structural characterization of supramolecular orotate complexes of nickel(II) and copper(II) with 2-hydroxyethylpyridine
  作者：Okan Zafer Yeşilel、Aylin Mutlu、Cemil Öğretir、Orhan Büyükgüngör

  DOI：10.1016/j.molstruc.2008.02.029

  日期：2008.10

  group P 1 ¯ and the dinuclear copper(II) complex crystallizes in the monoclinic space group P21/c. The mononuclear complex consists of individual units in which nickel(II) lies on the inversion center and has octahedral coordination by bidentate HOr2−, bidentate etpy and two aqua ligands. The dinuclear copper(II) complex composed of a double-orotate bridge and bidentate etpy ligands. Each HOr2− ligand

  摘要 两种新型乳清酸盐配合物，单核 [Ni(HOr)(H2O)2(etpy)]· (1) 和双核 [Cu(μ-HOr)(etpy)]2 (2) (etpy = 2-羟乙基吡啶，HOr2 - = 双阴离子乳清酸盐），已通过元素分析、光谱（IR、UV-vis）、热、磁和单晶 X 射线衍射研究进行制备和表征。单核Ni(II)配合物在三斜空间群P1¯中结晶，双核铜(II)配合物在单斜空间群P21/c中结晶。单核配合物由单个单元组成，其中镍 (II) 位于反转中心，并具有由双齿 HOr2−、双齿 etpy 和两个水配体组成的八面体配位。由双乳清酸桥和双齿 etpy 配体组成的双核铜 (II) 配合物。每个 HOr2− 配体同时表现出螯合双齿和桥连配位模式。HOr2- 通过嘧啶环的 N3 原子与一个铜原子、作为二齿配体的羧酸根的一个氧原子三配位，并通过羧酸根的另一个氧与另一个铜离子配位。结构单元通过
• Vitamin B13 Complexes of Nickel(II) and Copper(II) with Ethanolamine: Syntheses, Crystal Structures, Spectroscopic and Thermal Studies
  作者：Okan Zafer Yeşsilel、Ertan Şahin

  DOI：10.1002/zaac.200700049

  日期：2007.6

  tatonickel(II), [Ni(HOr)(ea)2] and mer-bis(ethanolamine)orotatocopper(II) dihydrate, [Cu(HOr)(ea)2]· 2H2O were synthesized and characterized by elemental analysis, FT-IR, UV-Vis Spectroscopy and thermal analysis. In addition, their solid-state structures were determined by single crystal X-ray diffraction studies. Both the fac-[Ni(HOr)(ea)2] (1) and mer-[Cu(HOr)(ea)2]·2H2O (2) complexes are isomorphous

  Fac-双（乙醇胺）乳清镍（II），[Ni（HOr）（ea）2]和mer-双（乙醇胺）乳清铜（II）二水合物，[Cu（HOr）（ea）2]·2H2O被合成并表征通过元素分析、FT-IR、UV-Vis 光谱和热分析。此外，它们的固态结构是通过单晶 X 射线衍射研究确定的。fac- [Ni (HOr) (ea) 2] (1) 和mer- [Cu (HOr) (ea) 2] · 2H2O (2) 配合物都是同晶型的，并在三斜空间群中结晶。Ni2 + 和 Cu2 + 离子由两个中性 ea 配体和一个乳清酸二价阴离子以扭曲的八面体方式配位。ea 配体通过胺 N 和羟基 O 原子充当双齿供体，而乳清酸二阴离子通过去质子化的 N3 嘧啶原子和羧酸盐氧原子作为双齿配体进行配位。
• Synthesis, Spectrothermal Behaviour and Molecular Structure of Aquaorotatotriethanolaminenickel(II) Monohydrate
  作者：Okan Zafer Yeşilela、Halis Ölmez、İbrahim Uçar、Ahmet Bulut、Canan Kazak

  DOI：10.1002/zaac.200500297

  日期：2005.11

  The aquaorotatotriethanolaminenickel(II) monohydrate, [Ni(HOr)(H2O)(tea)]·H2O (1), was synthesized and characterized by means of elementel analysis, IR and UV-Vis, spectroscopy, magnetic susceptibility, thermal analysis and X-ray diffraction techniques. The nickel ion in [Ni(C5H2N2O4)(H2O)(N(C2H4OH)3)] is chelated to the deprotonated N3 pyrimidine atom and to the carboxylate oxygen atom of the bidentate

  合成了水合三乙醇胺镍(II)一水合物[Ni(HOr)(H2O)(茶)]· (1)，并通过元素分析、红外和紫外-可见光、光谱、磁化率、热分析和X -射线衍射技术。[Ni(C5H2N2O4)( )(N(C2H4OH)3)] 中的镍离子螯合到去质子化的 N3 嘧啶原子和二齿乳清酸二价阴离子的羧酸氧原子上，并螯合到一个氮和两个氧原子上三齿三乙醇胺分子及其八面体几何结构由水配体完成。它在单斜晶系中结晶，空间群 P21/c，晶格参数 a = 7.1528(5) A, b = 19.4903(14) A, c = 11.8085(8) A, β = 106.237(5)°, V = 1580.55 (19) A3, Z = 4. Ow-H…O、NH…O 和 OH…O 氢键的广泛三维网络，π-π 和 π-环相互作用负责晶体稳定。分解反应发生在 20-1000 °C 的静态空气气氛中。1 的热分解分三个阶段进行。
• <i>mer</i>-Diaquabis(1<i>H</i>-imidazole-κ<i>N</i>³)(orotato-κ²<i>N</i>³,<i>O</i>⁴)nickel(II)
  作者：İbrahim Uçar、Ahmet Bulut、Okan Zafer Yeşilel、Halis Ölmez、Orhan Büyükgüngör

  DOI：10.1107/s0108270104022462

  日期：2004.11.15

  The title mononuclear complex, [Ni(C5H2N2O4)(C3H4N2)(2)- (H2O)(2)] or [Ni(HOr)(im)(2)(H2O)(2)] (im is imidazole and H(3)Or is orotic acid, or 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid), has been synthesized and the crystal structure determination is reported. The Ni-II ion in the complex has a distorted octahedral coordination geometry comprised of one deprotonated pyrimidine N atom and the adjacent carboxylate O atom of the orotate ligand, two tertiary imidazole N atoms and two aqua ligands. An extensive three-dimensional network of OW-H...O and N-H...O hydrogen bonds, and pi-pi and pi-ring interactions are responsible for crystal stabilization.