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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A Quantitative Scale for the Extent of Conjugation of Substituted Olefines
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A Quantitative Scale for the Extent of Conjugation of Substituted Olefines

机译：取代烯烃共轭程度的定量量表

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摘要

The olefinic functional group is among the most important chemical building blocks, also playing an important role in organic and bioorganic reactions. The exact description and precise quantification of the degree of the olefinic conjugation in substituted alkenes is not trivial. The present work suggests a novel, yet simple, method toward quantifying the conjugation in a general olefin group (e.g., alkenes) on a linear scale, defined as the "olefinicity scale", achieved using the computed enthalpy of hydrogenation (|¤H_(H2)) of the compound examined. In the present conceptual work, the |¤H_(H2) value for allyl anion is used to define perfect conjugated character (olefinicity = +100%), while ethene represents complete absence of conjugation (olefinicity = 0%). The component AHH2 values were computed at different levels of theory, providing a near-"method-independent" measure of olefinicity. A total of 67 well-known olefinic compounds were examined to demonstrate the practicality of this protocol. For the compounds examined, a correlation has been made between the computed olefinicity percentage values and their associated proton affinities, as well as their reactivity values in a nucleophilic addition reaction; selected chemical reactions were also studied.
机译：烯烃官能团是最重要的化学组成部分，在有机和生物有机反应中也起着重要作用。取代烯烃中烯烃共轭度的精确描述和精确定量并非无关紧要。目前的工作提出了一种新颖但简单的方法，该方法可使用计算的氢化焓（|¤H_（）将线性烯烃量（定义为“烯烃量”）量化为线性烯烃量。 H2））的化合物。在本概念性工作中，烯丙基阴离子的|¤H_（H2）值用于定义完美的共轭特性（烯烃度= + 100％），而乙烯表示完全不存在共轭（烯烃度= 0％）。组分AHH2值是在不同的理论水平上计算得出的，提供了几乎“与方法无关”的烯烃测量指标。共检查了67种众所周知的烯烃化合物，以证明该方案的实用性。对于所检查的化合物，已计算出的烯烃百分比值与其相关的质子亲和力以及它们在亲核加成反应中的反应性值之间建立了相关性。还研究了选择的化学反应。

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