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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >AIM analysis of intramolecular hydrogen bonding in o-hydroxy aryl Schiff bases
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AIM analysis of intramolecular hydrogen bonding in o-hydroxy aryl Schiff bases

机译：邻羟基芳基席夫碱分子内氢键的AIM分析

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摘要

AIM analysis was applied to study the changes in such topological parameters as the electron density at critical points of all the bonds of the molecule during the so-called nonadiabatic proton transfer in intramolecular hydrogen bonding in o-hydroxy aryl Schiff bases. Proton transfer is presented by a stepwise elongation and fixing of the hydroxyl bond with complete optimization of the rest of the parameters of the molecule by the B3LYP/6-311++G(d,p) method. A more detailed study of electron density changes at the critical points of the chelate and phenol rings in the stepwise proton-transfer process is presented. It was shown that the dependency of the electron density at the critical point of the chelate ring on tautomeric equilibrium is of a complicated character, whereas it is linear for the phenol ring. A complex study of the changes in the total electron density at the hydrogen bond, the quasi-aromatic ring, and in the whole molecule has been accomlished. The calculations of the intramolecular hydrogen bond by means of conformational and topological methods are discussed.
机译：AIM分析用于研究拓扑参数，如在邻羟基芳基席夫碱分子内氢键的所谓非绝热质子转移过程中分子所有键的临界点的电子密度的变化。通过B3LYP / 6-311 ++ G（d，p）方法对分子的其余参数进行完全优化，通过逐步延长和固定羟基键来呈现质子转移。提出了在逐步质子转移过程中，在螯合物和苯酚环的临界点电子密度变化的更详细的研究。结果表明，在螯合环的临界点上电子密度对互变异构平衡的依赖性很复杂，而对于酚环则是线性的。已经完成了对氢键，准芳族环以及整个分子中总电子密度变化的复杂研究。讨论了通过构象和拓扑方法计算分子内氢键。

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