NbF5*(CH3)2O | 12122-10-0

• 分子结构分类: 有机化合物
• 英文名称: NbF5*(CH3)2O
• 英文别名: NbF5(Me2O)；NbF5(OMe2)
• CAS: 12122-10-0
• 化学式: C₂H₆F₅NbO
• 分子量: 233.967
• InChiKey: JRCXWIANIWZBJZ-UHFFFAOYSA-I

计算性质

• 辛醇/水分配系数(LogP)：
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• 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：
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反应信息

• 作为产物：
  描述：

  以 neat (no solvent) 为溶剂， 生成 NbF5*(CH3)2O
  参考文献：
  名称：

  122.铌和钽的卤化物。第九部分 五氟化物的二甲醚，二乙醚，二甲基硫醚，二乙基硫醚和四氢噻吩配合物

  摘要：

  DOI：

  10.1039/jr9650000765

文献信息

• Fragmentation of oxygen-containing molecules via C–O bond cleavage promoted by coordination to niobium and tantalum pentahalides
  作者：Fabio Marchetti、Guido Pampaloni、Stefano Zacchini

  DOI：10.1039/b905023j

  日期：——

  Cl, ; X = Y = Br, ; X = I, Y = Br, ) slowly convert into the corresponding alkoxides [NbX(4)(OCH(2)CH(2)Y)](2) (X = Br, Y = Cl, ; X = Y = Br, ; X = I, Y = Br, ) in CDCl(3). The further conversion of to NbOBr(3), MeBr and Br(CH(2))(2)Br takes place at 60 degrees C. N(2)CHCO(2)Et behaves as a ligand with respect to NbF(5), whereas it undergoes fragmentation and halogenation when contacted with NbCl(5)

  新型mu-oxo配合物NbOX（3）[kappa（2）-O（Me）CH（2）CO（2）Me] NbX（5）（X = Cl，; X = Br，），NbOCl（3） [kappa（2）-（MeO（2）C）CH [双键，长度为m-破折号] CH（CO（2）Me）] NbCl（5）（）和NbOCl（3）[kappa（2）- CH（2）（CO（2）Me）（2）] NbCl（5）（）已通过卤化物NbX（5）（X = Cl，Br）与甲氧基甲基的摩尔比为1：1的反应以高收率制备乙酸盐[MeOCH（2）CO（2）Me]，马来酸二甲酯[（MeO（2）C）CH [双键，长度为m-dash] CH（CO（2）Me）]和丙二酸二甲酯[CH（2 ）（CO（2）Me）（2）]，分别在不同的实验条件下进行。NMR研究表明，和的氧代单元通过选择性断裂（CO键断裂）形成一半当量的有机材料。离子络合物[NbX（4）OO}（2）]
• The reactivity of 1,1-dialkoxyalkanes with niobium and tantalum pentahalides. Formation of coordination compounds, C–H and C–C bond activation and the X-ray structure of the stable carboxonium species [Me2CCHC(OMe)Me][NbCl5(OMe)]
  作者：Fabio Marchetti、Guido Pampaloni、Stefano Zacchini

  DOI：10.1039/b907774j

  日期：——

  observed upon reacting CH2(OMe)2, CHMe(OMe)2 and CMe2(OMe)2 with MX5 (M = Nb, Ta; X = Cl, Br). The complexes MX5[O(Me)(CH2X)], 5, and [MX3(OMe)2]2, 6, form selectively from MX5/CH2(OMe)2 (M = Nb, Ta; X = Cl, Br), while mixtures of [NbX4(OMe)]2 (X = Cl, 8a; X = Br, 8b) and organic halides are obtained from NbX5/CHMe(OMe)2. Instead, the reaction of NbCl5 with CMe2(OMe)2 affords the stable carboxonium

  五卤化物NbX5（X = Cl，Br）与1,1-二烷氧基烷烃CHR'（OEt）2或1,3-二氧戊环的反应产生配位加合物NbX5 [kappa1-（OEt）CHR'（OEt）]（ X = Cl，R'= H，2a; X = Br，R'= H，2b; X = Cl，R'= Me，2c; X = Br，R'= Me，2d）或NbCl5（kappa1-right角O O C直角H2）3。化合物2a-c和3在室温下稳定，而2d缓慢转化为烷氧化物NbBr4 [OCH（Me）OEt]，4。当CH2（OMe）2，CHMe（OMe）2和具有MX5的CMe2（OMe）2（M = Nb，Ta； X = Cl，Br）。配合物MX5 [O（Me）（ X）]，5和[MX3（OMe）2] 2，6由MX5 / （OMe）2选择性形成（M = Nb，Ta; X = Cl，Br） ，而[NbX4（OMe）] 2（X
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Nb: MVol.B4, 41.2.6.3.2.1, page 432 - 433
  作者：

  DOI：——

  日期：——
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Nb: MVol.B1, 63, page 140 - 141
  作者：

  DOI：——

  日期：——
• Structures and Unusual Rearrangements of Coordination Adducts of MX₅ (M = Nb, Ta; X = F, Cl) with Simple Diethers. A Crystallographic, Spectroscopic, and Computational Study
  作者：Riccardo Bini、Cinzia Chiappe、Fabio Marchetti、Guido Pampaloni、Stefano Zacchini

  DOI：10.1021/ic9020806

  日期：2010.1.4

  High-yield reactions of the pentafluoride complexes MF5 (M=Nb, Ta) with a variety of diethers, ROCH2CH(R')OR '', afford the ionic derivatives [MF4kappa(2)-ROCH2CH(R')OR ''}(2)][MF6] (2a-2e) or [MF4ROCH2CH(R')OR ''}(2)][M2F11] (3a-3f) according to the metal/diether ratio employed, The structures of [MF4(kappa(2)-dme)(2)][MF6] [M=Nb (2a), Ta (2b); dme=MeOCH2CH2OMe] have been determined by X-ray diffraction. Moreover, the structure of the cationic part of 2a in the gas phase has been optimized by density functional theory calculations (the B3LYP/LANL2DZ method). An analogous computational study has allowed one to predict the existence of a heptacoordinated niobium cation within the species [NbCl4(dme)(2)][NbCl6]. This prediction has been confirmed by NMR identification at -60 degrees C of the complexes [MCl4(kappa(2)-dme)(kappa(1)-dme)][MCl6] [M=Nb (4a), Ta (4b)], obtained by the addition of dme to MCl5 in CDCl3. Activation of the coordinated diether in 2 and 3 takes place in solution at high temperature and generally proceeds via cleavage of C-O bonds and coupling of the fragments produced. Thus, OR2 (R=Me, Et) and 1,4-dioxane have been obtained selectively upon thermal reaction of MF5 with dme, diglyme, or 1,2-diethoxyethane, followed by treatment with water. In analogous conditions, 1,2-dimethoxypropane converts mainly into acetone and dimethyl ether. The formation of dioxane from dme occurs in high yield also by using a catalytic amount of NbF5. The activation of dme by NbF5 follows a pathway different from that previously reported for NbCl5, and an explanation based on the thermodynamic parameters calculated at the B3LYP/LANL2DZ level is given: the formation of Me2O and dioxane is the most favored reaction between NbF5 and dme (Delta G(r)degrees = -15.16 kcal . mol(Nb)(-1)), while the formation of MeCl and dioxane is the most favored reaction in the case of NbCl5/dme (Delta G(r)degrees = -53.13 kcal . mol(Nb)(-1)).