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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Quantum Chemical Model of an S_N2 Reaction in a Microwave Field
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Quantum Chemical Model of an S_N2 Reaction in a Microwave Field

机译：微波场中S_N2反应的量子化学模型

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摘要

We have studied if and how it is possible to use quantum mechanical terms to describe the interaction between reacting molecules and the electromagnetic field in a microwave-assisted reaction. A model of an S_N2 reaction was studied by DFT and HF methods. By adding solvent molecules in the form of water, it was computationally shown that several of the models of solvated reaction complexes have vibrational modes whose frequencies are close to the normally used microwave frequency of 2.45 GHz. We thus find it likely that there may exist vibrational motion in the form of hindered rotation which overlaps with this normal microwave heating frequency in turn suggesting that microwave photons may excite these vibrational modes.
机译：我们已经研究了是否以及如何使用量子力学术语来描述微波辅助反应中反应分子与电磁场之间的相互作用。通过DFT和HF方法研究了S_N2反应的模型。通过添加水形式的溶剂分子，可以计算出溶剂化反应复合物的几种模型具有振动模式，其频率接近常用的2.45 GHz微波频率。因此，我们发现可能存在受阻旋转形式的振动运动，该运动与正常的微波加热频率重叠，这提示微波光子可能会激发这些振动模式。

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