{"title":"π-Conjugation as a Direct Estimate of Lewis Acidity.","authors":"Daniel González-Pinardo, Israel Fernández","doi":"10.1002/asia.202401212","DOIUrl":null,"url":null,"abstract":"<p><p>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.</p>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e202401212"},"PeriodicalIF":3.5000,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemistry - An Asian Journal","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1002/asia.202401212","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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.
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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