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Baird’s Rule in Substituted Fulvene Derivatives: An Information-Theoretic Study on Triplet-State Aromaticity and Antiaromaticity
ACS Omega ( IF 3.7 ) Pub Date : 2018-12-26 00:00:00 , DOI: 10.1021/acsomega.8b02881 Donghai Yu 1, 2 , Chunying Rong 1 , Tian Lu 3 , Frank De Proft 2 , Shubin Liu 4
ACS Omega ( IF 3.7 ) Pub Date : 2018-12-26 00:00:00 , DOI: 10.1021/acsomega.8b02881 Donghai Yu 1, 2 , Chunying Rong 1 , Tian Lu 3 , Frank De Proft 2 , Shubin Liu 4
Affiliation
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Originated from the cyclic delocalization of electrons resulting in extra stability and instability, aromaticity and antiaromaticity are important chemical concepts whose appreciation and quantification are still much of recent interest in the literature. Employing information-theoretic quantities can provide us with more insights and better understanding about them, as we have previously demonstrated. In this work, we examine the triplet-state aromaticity and antiaromaticity, which are governed by Baird’s 4n rule, instead of Hückel’s 4n + 2 rule for the singlet state. To this end, we have made use of 4 different aromaticity indexes and 8 information-theoretic quantities, examined a total of 22 substituted fulvene derivatives, and compared the results both in singlet and triplet states. It is found that cross-correlations of these two categories of molecular property descriptors enable us to better understand the nature and propensity of aromaticity and antiaromaticity for the triplet state. Our results have not only demonstrated the existence and validity of Baird’s rule but also shown that Hückel’s rule and Baird’s rule indeed share the same theoretical foundation because with these cross-correlation patterns we are able to distinguish them from each other simultaneously in both singlet and triplet states. Our results should provide new insights into the nature of aromaticity and antiaromaticity in the triplet state and pave the road toward new ways to quantify this pair of important chemical concepts.
中文翻译：
取代的二甲苯衍生物中的贝尔德法则：三重态芳香和反芳香的信息理论研究
源于电子的循环离域化导致额外的稳定性和不稳定性，芳香性和抗芳香性是重要的化学概念，其增值和定量仍是文献中的近期热点。如前所述，使用信息理论量可以为我们提供更多的见解和更好的了解。在这项工作中，我们研究了三重态的芳香性和抗芳香性，它们由贝尔德（Baird）的4 n规则而不是赫克尔（Hückel）的4 n决定。单重态的+ 2条规则。为此，我们利用了4种不同的芳香度指数和8种信息理论量，共检查了22种取代的富烯衍生物，并比较了单重态和三重态的结果。发现这两种分子性质描述符的互相关性使我们能够更好地理解三重态的芳香性和抗芳香性的性质和倾向。我们的结果不仅证明了贝尔德法则的存在和有效性，而且还表明了赫克尔法则和贝尔德法则的确具有相同的理论基础，因为利用这些互相关模式，我们能够同时在单重态和三重态中将它们彼此区分开。状态。
更新日期：2018-12-26
中文翻译：
取代的二甲苯衍生物中的贝尔德法则：三重态芳香和反芳香的信息理论研究
源于电子的循环离域化导致额外的稳定性和不稳定性，芳香性和抗芳香性是重要的化学概念，其增值和定量仍是文献中的近期热点。如前所述，使用信息理论量可以为我们提供更多的见解和更好的了解。在这项工作中，我们研究了三重态的芳香性和抗芳香性，它们由贝尔德（Baird）的4 n规则而不是赫克尔（Hückel）的4 n决定。单重态的+ 2条规则。为此，我们利用了4种不同的芳香度指数和8种信息理论量，共检查了22种取代的富烯衍生物，并比较了单重态和三重态的结果。发现这两种分子性质描述符的互相关性使我们能够更好地理解三重态的芳香性和抗芳香性的性质和倾向。我们的结果不仅证明了贝尔德法则的存在和有效性，而且还表明了赫克尔法则和贝尔德法则的确具有相同的理论基础，因为利用这些互相关模式，我们能够同时在单重态和三重态中将它们彼此区分开。状态。
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