(MeC5H4)2ZrClPH(C6H2(i-Pr)3-2,4,6) | 164222-93-9

• 英文名称: (MeC5H4)2ZrClPH(C6H2(i-Pr)3-2,4,6)
• CAS: 164222-93-9
• 化学式: C₂₇H₃₈ClPZr
• 分子量: 520.249
• InChiKey: VNJJUWSLWXPRMO-UHFFFAOYSA-M

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：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  (MeC5H4)2ZrClPH(C6H2(i-Pr)3-2,4,6) 、 硫代异氰酸苯酯 以 正戊烷 为溶剂， 以70%的产率得到
  参考文献：
  名称：

  Formation of Novel P-Functionalized Ligands by Insertion Reactions of RNCX (R = Ph, X = O, S; R = Prⁱ, X = O) into the Zr−P Bond of [Cp°₂ZrCl(PHCy)] (Cp° = η⁵-C₅EtMe₄, Cy = Cyclohexyl) and [Cp‘₂ZrCl{PH(TRIP)}] (Cp‘ = η⁵-C₅MeH₄, TRIP = 2,4,6-Prⁱ₃C₆H₂)

  摘要：

  [Cp degrees(2)ZrCl(PHCy)] (1; Cp degrees = eta(5)-C5EtMe4, Cy = cyclohexyl) and [Cp'2ZrCl{PH(TRIP)}] (2; Cp' = eta(5)-C5MeH4,TRIP = 2,4,6-(Pr3C6H2)-C-i) readily insert RNCX (R = Ph, X = S, O; R = Pr-i, X = O) to give [Cp degrees(2)ZrCl{eta(2)-XC(PHCy)NR}] (X = S, R = - Ph (3); X = O, R = Ph (4); X = O, R = Pr-i (5)) and [ Cp'2ZrCl{eta(2)-XC{PH(TRTP)}NR}] (X = S, R = Ph (6); X = O; R = Ph (7); X = O, R = Pr-i (8)). 3-8 were characterized spectroscopically (IR, NMR, MS), and crystal structure determinations on 4-6 showed an eta(2) bonding mode (X,N) of the XC(PHR')NR (R' = Cy, TRIP) ligands. Of the two possible coordination modes of the ligand, 4 and 5 are obtained exclusively as the endo isomer, in which the NR group is adjacent to the Zr-Cl bond, while for 6-8, both isomers (endo and exo) are formed (1:8 (6), 1:30 (7) and 1:5 (8)), whereby the exo isomer is favored. The exo isomer of 6 was structurally characterized.

  DOI：

  10.1021/om000170k
• 作为产物：
  描述：

  双(甲基环戊二烯)二氯化锆 、 LiPH(2,4,6-triisopropylphenyl) 以 四氢呋喃 为溶剂， 以39.8%的产率得到(MeC5H4)2ZrClPH(C6H2(i-Pr)3-2,4,6)
  参考文献：
  名称：

  Hey-Hawkins, Evamarie; Kurz, Stefan; Baum, Gerhard, Zeitschrift fur Naturforschung, B: Chemical Sciences, 1995, vol. 50, # 2, p. 239 - 242

  摘要：

  DOI：

文献信息

• Formation of novel P-functionalised ligands by insertion of CyNC into the ZrP bonds of [Cp°2ZrCl(PHCy)] (Cp°=η5-C5EtMe4, Cy=cyclohexyl) and [Cp′2ZrCl(PHTipp)] (Cp′=η5-C5H4Me, Tipp=2,4,6-Pri3C6H2). Molecular structures of [Cp°2ZrCl{η2-NCyC(PHCy)}] and [Cp′2Zr(Cl){η2-NCyC(PHTipp)}]
  作者：Ulrike Segerer、Steffen Blaurock、Joachim Sieler、Evamarie Hey-Hawkins

  DOI：10.1016/s0022-328x(00)00313-2

  日期：2000.8

  [Cp'2ZrCl(PHTipp)] (1) (Cp' = eta(5)-C5H4Me, Tipp = 2,4,6-Pr'3C6H2) and [(Cp2ZrCl)-Zr-o(PHCy)] (2) (Cp-o = eta(5)-C5EtMe4, Cy = cyclohexyl) readily insert CyNC to give [Cp'2ZrCleta(2)-NCyC(PHTipp)}] (3) and [(Cp2ZrCl)-Zr-oeta(2)-NCyC(PHCy)}] (4). 3 and 4 were characterised spectroscopically (IR, NMR, MS) and by crystal structure determination, which showed an eta(2) bonding mode (C,N) of the NCyC(PHR) ligands. Of the two possible coordination modes of the ligand, 3 is obtained exclusively as the exo isomer, in which the NCy group is adjacent to the Zr-Cl bond, while for 4, both isomers (exo and endo) are formed [1:1.5 (4a:4b)], whereby the endo isomer is favoured. The exo isomer 4a was structurally characterised. (C) 2000 Elsevier Science S.A. All rights reserved.
• Insertions- und Substitutionsreaktion von Ameisensäuremethylester mit [Cp′2ZrCl(PHTipp)] - Molekülstruktur vonmeso-trans-[Cp′2ZrCl{OCH(PHTipp)2}] (Cp′ = η5-C5MeH4, Tipp = 2,4,6-Pri3C6H2)
  作者：Ulrike Segerer、Joachim Sieler、Evamarie Hey-Hawkins

  DOI：10.1002/1521-3749(200106)627:6<1259::aid-zaac1259>3.0.co;2-s

  日期：2001.6

  [Cp-2' ZrCl(PHTipp)] (1) (Cp ' = eta (5)-C5MeH4, Tipp = 2,4,6-(Pr3C6H2)-C-1) reacts with methyl formate with insertion and substitution to give [Cp-2' ZrClOCH(PHTipp)(2)}] (2). 2 was characterized spectroscopically (1H, P NMR, IR, MS) and by X-ray structure determination. Only the meso-trans isomer is present in the solid state.