Magnetic response and its relation to the keto‐enol tautomerism of 3,3′‐(1,4‐phenylene)bis(pentane‐2,4‐dione): Experimental and theoretical insights,International Journal of Quantum Chemistry

当前位置： X-MOL 学术 › Int. J. Quantum Chem. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Magnetic response and its relation to the keto‐enol tautomerism of 3,3′‐(1,4‐phenylene)bis(pentane‐2,4‐dione): Experimental and theoretical insights
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-07-08 , DOI: 10.1002/qua.26360
Andres Lancheros _{1,

2} , Ximena Zarate ₃ , Eduardo Schott _{1,

2}

Affiliation

A direct correlation between aromaticity and the thermodynamic stability in the tautomeric equilibrium of 3,3′‐(1,4‐phenylene)bis(pentane‐2,4‐dione) is studied using experimental methods and theoretical approaches. According to the results, the most abundant tautomer corresponds to the bis‐β‐keto‐enol tautomer when conditions such as temperature, solvent polarity, and pH are deliberately changed. Theoretical results of aromaticity analysis showed good concordance with the experimental results, using rigorous computations such as induced magnetic field (B^ind) and free of in‐plane component NICS (FIPC‐NICS).

中文翻译：

磁响应及其与3,3'-（1,4-亚苯基）双（戊烷-2,4-二酮）酮-烯醇互变异构的关系：实验和理论见解

使用实验方法和理论方法研究了3,3'-（1,4-亚苯基）双（戊烷-2,4-二酮）互变异构平衡中芳烃与热力学稳定性之间的直接关系。根据结果，当故意改变温度，溶剂极性和pH等条件时，最丰富的互变异构体对应于双-β-酮-烯醇互变异构体。芳香性分析的理论结果与实验结果非常吻合，使用了严格的计算方法，例如感应磁场（B ^ind）和不含面内NICS（FIPC-NICS）。

更新日期：2020-08-29

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11