Tweaking the Charge Transfer: Bonding Analysis of Bismuth(III) Complexes with a Flexidentate Phosphane Ligand.,Inorganic Chemistry

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Tweaking the Charge Transfer: Bonding Analysis of Bismuth(III) Complexes with a Flexidentate Phosphane Ligand.
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2020-06-12 , DOI: 10.1021/acs.inorgchem.0c00734
Réka Mokrai ₁ , Jamie Barrett ₂ , David C Apperley ₂ , Zoltán Benkő ₁ , Dominikus Heift ₂

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To account for the charge transfer and covalent character in bonding between P and Bi centers, the electronic structures of [P(C₆H₄-o-CH₂SCH₃)₃BiCl_n]^(3–n)+ (n = 0–3) model species have been investigated computationally. On the basis of this survey a synthetic target compound with a dative P→Bi bond has been selected. Consecutively, the highly reactive bismuth cage [P(C₆H₄-o-CH₂SCH₃)₃Bi]³⁺ has been accessed experimentally and characterized. Importantly, our experiments (single-crystal X-ray diffraction and solid-state NMR spectroscopy) and computations (NBO and AIM analysis) reveal that the P···Bi bonding in this trication can be described as a dative bond. Here we have shown that our accordion-like molecular framework allows for tuning of the interaction between P and Bi centers.

中文翻译：

调整电荷转移：铋 (III) 配合物与柔性膦配体的键合分析。

为了解释 P 和 Bi 中心之间键合中的电荷转移和共价特征，[P(C ₆ H ₄ - o -CH ₂ SCH ₃ ) ₃ BiCl _n ] ^{(3– n )+} ( n = 0 –3) 模型物种已通过计算进行了研究。在此调查的基础上，选择了具有配位 P→Bi 键的合成目标化合物。随后，高活性铋笼[P(C ₆ H ₄ - o -CH ₂ SCH ₃ ) ₃ Bi] ³⁺已通过实验获得并表征。重要的是，我们的实验（单晶X射线衍射和固态核磁共振波谱）和计算（NBO和AIM分析）表明，这种三阳离子中的P·Bi键可以描述为配价键。在这里，我们展示了我们的手风琴状分子框架可以调节 P 中心和 Bi 中心之间的相互作用。

更新日期：2020-07-06

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