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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Aromatic Amines:A Comparison of Electron-Donor Strengths
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Aromatic Amines:A Comparison of Electron-Donor Strengths

机译：芳香胺：电子给体强度的比较

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摘要

The electron-donor abilities of ten aminophenyl systems and an additional aminothienyl system are compared using density functional theory calculations.The systems studied here include those with amine nitrogen atoms bearing alkyl or aryl groups and those with amine nitrogen atoms as part of a heterocycle.Their abilities to act as donors in electron-transfer processes are assessed from calculated vertical ionization potentials for the aminobenzenes,which are in good agreement with available experimental data.Their abilities to act as intramolecular pi-electron donors in conjugated systems are inferred from the bond lengths and charge densities calculated for the corresponding 4-aminobenzaldehydes and 4-aminobenzonitriles.The computed ~(13)C NMR chemical shifts for the 4-aminobenzaldehydes and 4-aminobenzonitriles are in good agreement with published and new experimental data.The chemical shifts correlate well with the computed charge densities and can,to some extent,be used as an experimental probe of pi-donor strength.We find that the electron-transfer-donor strengths do not correlate well with pi-donor strengths:these differences can largely be attributed to steric effects.
机译：使用密度泛函理论计算比较了十个氨基苯基系统和一个附加的氨基噻吩基系统的电子给体能力，在此研究的系统包括那些胺氮原子带有烷基或芳基的系统以及那些胺氮原子作为杂环的一部分的系统。由计算得出的氨基苯的垂直电离势评估电子在电子转移过程中的供体能力，这与现有的实验数据非常吻合。从键长推论其在共轭体系中的分子内π电子供体的能力。相应的4-氨基苯甲醛和4-氨基苯甲腈的电荷密度和电荷密度。4-氨基苯甲醛和4-氨基苯甲腈的〜（13）C NMR化学位移与已发表的实验数据和新的实验数据吻合良好。具有计算出的电荷密度，并且可以在某种程度上用作专家我们发现电子传递给体的强度与pi给体的强度没有很好的相关性：这些差异在很大程度上可以归因于空间效应。

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