Fe(hexamethylbenzene)(C5H5BMe) | 149763-98-4

• 英文名称: Fe(hexamethylbenzene)(C5H5BMe)
• CAS: 149763-98-4
• 化学式: C₁₈H₂₆BFe
• 分子量: 309.062
• InChiKey: WWXFCXKUPCZAHM-UHFFFAOYSA-N

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

• 作为反应物：
  描述：

  ferrocenium hexafluorophosphate 、 Fe(hexamethylbenzene)(C5H5BMe) 以 二氯甲烷 为溶剂， 以42%的产率得到{Fe(hexamethylbenzene)(C₅H₅BMe)}PF₆
  参考文献：
  名称：

  硼苯衍生物。20.（硼苯）（六甲基苯）铁配合物：合成，结构和反应性

  摘要：

  The 19e complex CpFe(HMB) (HMB = hexamethylbenzene) (1a) reacts with dihaloboranes RBX2 (R = Me, Ph, NEt2; X = Cl, Br) to give paramagnetic 19e (boratabenzene)-(hexamethylbenzene) iron complexes (C5H5BR)Fe(HMB) (R = Me, Ph, NEt2) (2a-c). Oxidation with [FeCp2]PF6 affords the corresponding diamagnetic salts [(C5H5BR)Fe(HMB)]PF6 (2a-c.PF6), while oxidation of the diethylamino derivative 2c with FeCl3 in Et2O/H2O produces the hydroxo compound [(C5H5BOH)Fe(HMB)]PF6 (2d.PF6). The structures of both the neutral methyl compound 2a and the corresponding salt 2a.PF6 have been determined by X-ray crystallography. A comparison of the two structures demonstrates the labilizing effect of the excess electron. Both structures show distortions of the ring ligands which can be explained by qualitative MO considerations. The arene ligand possesses a boat conformation in 2a and an inverted boat conformation in 2a+. Cyclovoltammetric investigation of the cations [(C5H5BR)Fe(HMB)]+ (2a-c+) shows a reversible (+/0) and a quasireversible (0/-) reduction wave; compared to CpFe(HMB) these waves are shifted anodically. The phenyl derivative 2b reacts with MeI to form the iodide 2b.I as well as diamagnetic methyl addition products (C5H5BPh)-Fe(C6Me7) (6a) and three isomers (C5H5MeBPh)Fe(HMB) (3a-5a) with the methyl group added to the borabenzene ring. The cation 2b+ undergoes hydride addition with NaBH4 to produce (C5H5BPh)Fe(1,2,3,4,5,6-endo-C6HMe6) (6b) and two isomers (C5H6BPh)Fe(HMB) (3b, 4b) with bora-2,4- and bora-2,5-cyclohexadiene ligands.

  DOI：

  10.1021/om00031a040
• 作为产物：
  描述：

  hexamethylbenzenecyclopentadienyliron 、 二溴甲基-硼烷 以 甲苯 为溶剂， 以24%的产率得到Fe(hexamethylbenzene)(C5H5BMe)
  参考文献：
  名称：

  硼苯衍生物。20.（硼苯）（六甲基苯）铁配合物：合成，结构和反应性

  摘要：

  The 19e complex CpFe(HMB) (HMB = hexamethylbenzene) (1a) reacts with dihaloboranes RBX2 (R = Me, Ph, NEt2; X = Cl, Br) to give paramagnetic 19e (boratabenzene)-(hexamethylbenzene) iron complexes (C5H5BR)Fe(HMB) (R = Me, Ph, NEt2) (2a-c). Oxidation with [FeCp2]PF6 affords the corresponding diamagnetic salts [(C5H5BR)Fe(HMB)]PF6 (2a-c.PF6), while oxidation of the diethylamino derivative 2c with FeCl3 in Et2O/H2O produces the hydroxo compound [(C5H5BOH)Fe(HMB)]PF6 (2d.PF6). The structures of both the neutral methyl compound 2a and the corresponding salt 2a.PF6 have been determined by X-ray crystallography. A comparison of the two structures demonstrates the labilizing effect of the excess electron. Both structures show distortions of the ring ligands which can be explained by qualitative MO considerations. The arene ligand possesses a boat conformation in 2a and an inverted boat conformation in 2a+. Cyclovoltammetric investigation of the cations [(C5H5BR)Fe(HMB)]+ (2a-c+) shows a reversible (+/0) and a quasireversible (0/-) reduction wave; compared to CpFe(HMB) these waves are shifted anodically. The phenyl derivative 2b reacts with MeI to form the iodide 2b.I as well as diamagnetic methyl addition products (C5H5BPh)-Fe(C6Me7) (6a) and three isomers (C5H5MeBPh)Fe(HMB) (3a-5a) with the methyl group added to the borabenzene ring. The cation 2b+ undergoes hydride addition with NaBH4 to produce (C5H5BPh)Fe(1,2,3,4,5,6-endo-C6HMe6) (6b) and two isomers (C5H6BPh)Fe(HMB) (3b, 4b) with bora-2,4- and bora-2,5-cyclohexadiene ligands.

  DOI：

  10.1021/om00031a040