Structure and bonding of proximity-enforced main-group dimers stabilized by a rigid naphthyridine diimine ligand,Journal of Computational Chemistry

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Structure and bonding of proximity-enforced main-group dimers stabilized by a rigid naphthyridine diimine ligand
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2022-09-01 , DOI: 10.1002/jcc.26994
Jonas Weiser _{1,

2,

3} , Jingjing Cui ₄ , Rian D Dewhurst _{1,

2} , Holger Braunschweig _{1,

2} , Bernd Engels ₃ , Felipe Fantuzzi _{1,

2,

5}

Affiliation

The development of ligands capable of effectively stabilizing highly reactive main-group species has led to the experimental realization of a variety of systems with fascinating properties. In this work, we computationally investigate the electronic, structural, energetic, and bonding features of proximity-enforced group 13–15 homodimers stabilized by a rigid expanded pincer ligand based on the 1,8-naphthyridine (napy) core. We show that the redox-active naphthyridine diimine (NDI) ligand enables a wide variety of structural motifs and element-element interaction modes, the latter ranging from isolated, element-centered lone pairs (e.g., E = Si, Ge) to cases where through-space π bonds (E = Pb), element-element multiple bonds (E = P, As) and biradical ground states (E = N) are observed. Our results hint at the feasibility of NDI-E₂ species as viable synthetic targets, highlighting the versatility and potential applications of napy-based ligands in main-group chemistry.

中文翻译：

由刚性萘啶二亚胺配体稳定的邻近强制主基团二聚体的结构和键合

能够有效稳定高反应性主族物种的配体的开发导致了各种具有迷人特性的系统的实验实现。在这项工作中，我们通过计算研究了由基于 1,8-萘啶 ( napy）核。我们表明，具有氧化还原活性的萘啶二亚胺 (NDI) 配体可实现多种结构基序和元素-元素相互作用模式，后者范围从孤立的、以元素为中心的孤对（例如，E = Si、Ge）到以下情况：观察到空间 π 键 (E = Pb)、元素-元素多重键 (E = P、As) 和双基态 (E = N)。我们的结果暗示了 NDI-E ₂物种作为可行合成目标的可行性，突出了基于napy的配体在主族化学中的多功能性和潜在应用。

更新日期：2022-09-01

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