中性Mg(BH3)Mg中3中心4电子（3c-4e）Mg - b - Mg负性键的孤对驱动形成

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2025-07-15 DOI:10.1039/d5cp01653c

Iwona Anusiewicz, Sylwia Freza, Piotr Skurski

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引用次数: 0

摘要

在Mg(BH3)Mg分子中发现了一个罕见的三中心四电子（3c-4e） Mg - b - Mg负性键。值得注意的是，这种成键是由两个来自不同Mg原子的s2孤对同时提供给BH3片段而产生的，这是NBO分析和从头计算所揭示的一个非常不寻常的特征。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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s2 Lone Pair-Driven Formation of a 3-Center 4-Electron (3c–4e) Mg–B–Mg Dative Bond in Neutral Mg(BH3)Mg

We report a rare three-center four-electron (3c-4e) Mg–B–Mg dative bond in Mg(BH₃)Mg molecule. Remarkably, this bonding arises from the simultaneous donation of two s² lone pairs—each from a different Mg atom—to the BH₃ fragment, a highly uncommon feature revealed by NBO analysis and ab initio calculations.

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来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.