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首页> 外文期刊>Chemistry: A European journal >Criteria for the Elucidation of the Pseudopericyclic Character of the Cyclizatio of (Z)-1,2,4,6-Heptatetraene and Its Heterosubstituted Analogues: Magnetic Properties and Natural Bond Orbital Analysis
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Criteria for the Elucidation of the Pseudopericyclic Character of the Cyclizatio of (Z)-1,2,4,6-Heptatetraene and Its Heterosubstituted Analogues: Magnetic Properties and Natural Bond Orbital Analysis

机译：阐明（Z）-1,2,4,6-庚酯环及其杂取代类似物环化的伪周环特性的标准：磁性和自然键轨道分析

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摘要

The electrocyclization of heterosulbstituted derivatives of (Z)-1,2,4,6-heptatetraene, (2Z)-2,4,5-heptatetraene, (2Z)-2,4,5-hexatrienal exhibit some features which suggest a pseudopericyclic mechanism. In order to examine this, a comprehensive study including the determination of magnetic properties to estimate aromaticity and an NBO analysis throughout the reaction path was conducted. The cyclization of 5-oxo-2,4-pentadienal, a process of unequivocal pseudopericyclic nature, was studied for comparison. The results suggest that, although the lone electron pair on the heteroatom in the heptatetraene derivatives seemingly play a crucial role in the reaction mechanism, it does not suffice to deprive the reaction from the essential features of a pericyclic disrotatory electrocyclization.
机译：（Z）-1,2,4,6-庚二烯，（2Z）-2,4,5-庚二烯，（2Z）-2,4,5-己三烯的杂磺化衍生物的电环化显示一些特征，表明伪周环机制。为了检验这一点，进行了全面的研究，包括确定磁性以估计芳香性以及在整个反应路径中进行NBO分析。为了比较，研究了5-OXO-2,4-戊二烯醛的环化过程，该过程是明确的假周环性质。结果表明，尽管七碳四烯衍生物中杂原子上的孤电子对似乎在反应机理中起关键作用，但不足以使反应脱离环周旋转电环化的基本特征。

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