π-Conjugation as a Direct Estimate of Lewis Acidity.

IF 3.5 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Daniel González-Pinardo, Israel Fernandez
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引用次数: 0

Abstract

A computational approach to directly estimate the relative acidity of a given Lewis acid is presented. This approach is based on the strength of the π-conjugation in trans-crotonaldehyde-Lewis acid complexes, the species used in the well-known Childs' Lewis acidity scale. It is found that the π-conjugative strength values given by the Energy Decomposition Analysis - Natural Orbital for Chemical Valence method strongly correlate not only with the variation of the bond lengths in the system, which are greatly affected by the nature of the Lewis acid but also with the downfield shifts experienced by the different nuclei of the conjugated system upon binding to the Lewis acid. These strong correlations indicate that the (easy-to-compute) π-conjugation energies can be used as an alternative Lewis acidity scale.

π-共轭作为路易斯酸度的直接估算。
本文介绍了一种直接估算给定路易斯酸相对酸度的计算方法。该方法基于反式质子醛-路易斯酸络合物中的π共轭强度,即著名的蔡尔兹路易斯酸度量表中使用的种类。研究发现,能量分解分析--化合价自然轨道法给出的 π-共轭强度值不仅与体系中受路易斯酸性质影响较大的键长变化密切相关,还与共轭体系中不同原子核与路易斯酸结合时的下场移动密切相关。这些强烈的相关性表明,(易于计算的)π-共轭能可用作另一种路易斯酸度标度。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Chemistry - An Asian Journal
Chemistry - An Asian Journal 化学-化学综合
CiteScore
7.00
自引率
2.40%
发文量
535
审稿时长
1.3 months
期刊介绍: Chemistry—An Asian Journal is an international high-impact journal for chemistry in its broadest sense. The journal covers all aspects of chemistry from biochemistry through organic and inorganic chemistry to physical chemistry, including interdisciplinary topics. Chemistry—An Asian Journal publishes Full Papers, Communications, and Focus Reviews. A professional editorial team headed by Dr. Theresa Kueckmann and an Editorial Board (headed by Professor Susumu Kitagawa) ensure the highest quality of the peer-review process, the contents and the production of the journal. Chemistry—An Asian Journal is published on behalf of the Asian Chemical Editorial Society (ACES), an association of numerous Asian chemical societies, and supported by the Gesellschaft Deutscher Chemiker (GDCh, German Chemical Society), ChemPubSoc Europe, and the Federation of Asian Chemical Societies (FACS).
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