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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Electronic Structural Basis for the Atomic Partial Charges of Planar Molecular Systems Derived from Out-of-Plane Dipole Derivatives
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Electronic Structural Basis for the Atomic Partial Charges of Planar Molecular Systems Derived from Out-of-Plane Dipole Derivatives

机译：从平面外偶极子导数衍生的平面分子系统的原子部分电荷的电子结构基础

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摘要

The method of deriving atomic partial charges from out-of-plane dipole derivatives has gained renewed interest as a useful method for identifying the changes in charge distribution upon molecular motion. To understand the nature of those atomic partial charges and to explore possible wide applicability of this method, the modulations in the electron density induced by out-of-plane atomic displacements are analyzed by calculating two-dimensional electronic polarization derivatives. It is shown that their amplitudes are substantially delocalized to the spatial regions of the adjacent atoms, suggesting the size of the planar region required for applying this method to locally planar systems, such as the peptide group capped by alkyl groups. It is also shown that, in molecular complexes, the amplitudes of electronic polarization derivatives are affected rather strongly by the polarization effect, indicating the way to use this method to estimate the extent of intermolecular charge transfer in hydrogen-bonded systems.
机译：从平面外偶极导数推导原子部分电荷的方法作为一种有用的方法，随着分子运动识别电荷分布的变化，已经引起了人们的关注。为了了解这些原子部分电荷的性质并探索该方法的可能广泛应用，通过计算二维电子极化导数，分析了平面外原子位移引起的电子密度调制。结果表明，它们的振幅基本上不集中到相邻原子的空间区域，这表明将该方法应用于局部平面系统（例如被烷基封端的肽基团）所需的平面区域的大小。还表明，在分子络合物中，极化效应对电子极化衍生物的幅度影响很大，这表明使用这种方法估算氢键体系中分子间电荷转移程度的方法。

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