trans-[Re(p-NC6H4CH3)Cl2(quinoline-2-carboxylate)(PPh3)] | 1309383-15-0

• 英文名称: trans-[Re(p-NC6H4CH3)Cl2(quinoline-2-carboxylate)(PPh3)]
• 英文别名: trans-[Re(p-NC6H4CH3)Cl2(quin-2-COO)(PPh3)]
• CAS: 1309383-15-0
• 化学式: C₃₅H₂₈Cl₂N₂O₂PRe
• 分子量: 796.706
• InChiKey: INAZLSAPTXNRMR-UHFFFAOYSA-K

反应信息

• 作为产物：
  描述：

  喹哪啶酸 、 Re(PPh3)2(NC6H4Me-p)Cl3 、 乙腈 以 乙腈 为溶剂， 生成 trans-[Re(p-NC6H4CH3)Cl2(quinoline-2-carboxylate)(PPh3)] 、 cis-[Re(p-NC6H4CH3)Cl2(quinoline-2-carboxylate)(PPh3)]*MeCN
  参考文献：
  名称：

  Novel p-tolylimido rhenium(V) complexes incorporating quinoline-2-carboxylate ion – Synthesis, X-ray studies, spectroscopic characterization and DFT calculations

  摘要：

  Novel p-tolylimido rhenium(V) complexes trans-[Re(p-NC6H4CH3)X-2(quin-2-COO)(PPh3)] and cis-[Re (p-NC6H4CH3)X-2(quin-2-COO)(PPh3)]center dot MeCN have been obtained in the reactions of [Re(p-NC6H4CH3)X-3 (PPh3)(2)] (X = Cl, Br) with quinoline-2-carboxylic acid. The compounds were identified by elemental analysis IR, UV-Vis spectroscopy and X-ray crystallography. The electronic structures of trans-and cis-halide isomers of [Re(p-NC6H4CH3)Cl-2(quin-2-COO)(PPh3)] have been calculated with the density functional theory (DFT) method. Additional information about binding in the compounds [Re(p-NC6H4CH3)Cl-2(quin-2-COO)(PPh3)] with cis- and trans-halide arrangement has been obtained by NBO analysis. The electronic spectra of trans and cis isomers of [Re(p-NC6H4CH3)Cl-2(quin-2-COO)(PPh3)] were investigated at the TDDFT level employing B3LYP functional in combination with LANL2DZ. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.01.013