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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Exploration of Halogen Bonding Interactions in the Complexes of Novel Nitroxide Radical Probes and Comparison with Hydrogen Bonds
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Theoretical Exploration of Halogen Bonding Interactions in the Complexes of Novel Nitroxide Radical Probes and Comparison with Hydrogen Bonds

机译：新型硝基氧化物探针复合物中卤素键合相互作用的理论探索及氢键对照

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摘要

In this work, halogen bonding interactions in the complexes of two new nitroxide radicals, which contain both a halogen-bond-donor group and an electron-spin resonance -active radical unit, were investigated using density functional theory calculations. For comparison, the corresponding hydrogen-bonded complexes were also examined. Halogen bonds in these systems are predicted to be linear and much stronger than hydrogen bonds. To further understand the nature of these interactions, many theoretical methods, such as atoms in molecules, noncovalent interaction index, localized orbital locator, energy decomposition analysis, electron density difference, and electron spin densities, were employed. Compared with hydrogen bonds, halogen bonds have more open shell and covalent interaction components. Particularly, the formation of halogen bonds changes the ratio of different conformations, leading to spin density shift on certain atoms. The results reported herein will assist in the design of new functional probes for the detection of halogen bonding.
机译：在该作品中，使用密度函数理论计算研究了含有卤素 - 键 - 供体基团和电子旋转共振基团的两种新的氮氧化物基团的复合物中的卤素键合相互作用。为了比较，还检查了相应的氢键合复合物。预计这些系统中的卤素键是线性的，比氢键更强烈。为了进一步了解这些相互作用的性质，使用许多理论方法，例如分子中的原子，非共价相互作用指数，局部轨道定位器，能量分解分析，电子密度差和电子旋转密度。与氢键相比，卤素键具有更开放的壳和共价相互作用组分。特别地，卤素键的形成改变了不同构象的比例，导致某些原子上的旋转密度变化。本文报道的结果将有助于设计用于检测卤素键的新功能探针。

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