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Updated: Jun 5, 2026

Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
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一种包括轨道重叠方向的分析方法,用于预测π电子特性和反应向量

Xiaofei Shi1, Jinshuai Song2, Donghui Wei3

  • 1College of Chemistry, and Pingyuan Laboratory, Zhengzhou University, Zhengzhou, 450001, PR China.

Nature communications
|March 28, 2025
PubMed
概括

一种名为"轨道系数向量的投影" (POCV) 的新方法可以准确预测分子电子特性和反应性. 这种方法解释了轨道重叠,改善了对各种不和分子的预测.

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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
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The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
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