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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Electron Density Analysis on the Protonation of Nitriles
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Electron Density Analysis on the Protonation of Nitriles

机译：腈质子化的电子密度分析

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摘要

The applicability of the resonance model to explain the evolution of electron density was tested for a set of 15 nitriles whose protonation processes were studied by means of the quantum theory of atoms in molecules (QTAIM). The electron densities were obtained at the B3LYP/6-31++G**//B3LYP/6-31++G** and HF/6-31++G**//HF/6-31++G** levels. QTAIM atomic and bond properties do not follow the trends that should be expected according to the resonance model and our results are more in line with a H+-NtC-R Lewis structure than with the H-N+tC-R andH-NdC+-R ones. Also, reasonable agreement between experimental and calculated PA values as well as good correlations between variations in atomic energies and populations as a result of protonation were found.
机译：对于一组15个腈，测试了共振模型用于解释电子密度演变的适用性，这些腈的质子化过程通过分子中原子的量子理论（QTAIM）进行了研究。在B3LYP / 6-31 ++ G ** // B3LYP / 6-31 ++ G **和HF / 6-31 ++ G ** // HF / 6-31 ++ G处获得电子密度**水平。 QTAIM原子和键的性质未遵循共振模型应预期的趋势，我们的结果更符合H + -NtC-R Lewis结构，而不符合H-N + tC-R和H-NdC + -R那些。此外，实验和计算出的PA值之间也存在合理的一致性，而且质子化的结果还发现原子能的变化与总体的良好相关性。

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