Revitalizing the concept of bond order through delocalization measures in real space†,Chemical Science

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Revitalizing the concept of bond order through delocalization measures in real space†
Chemical Science ( IF 7.6 ) Pub Date : 2018-06-13 00:00:00 , DOI: 10.1039/c8sc01338a
Carlos Outeiral _{1,

2,

3} , Mark A Vincent _{1,

2} , Ángel Martín Pendás ₃ , Paul L A Popelier _{1,

2}

Affiliation

Ab initio quantum chemistry is an independent source of information supplying an ever widening group of experimental chemists. However, bridging the gap between these ab initio data and chemical insight remains a challenge. In particular, there is a need for a bond order index that characterizes novel bonding patterns in a reliable manner, while recovering the familiar effects occurring in well-known bonds. In this article, through a large body of calculations, we show how the delocalization index derived from Quantum Chemical Topology (QCT) serves as such a bond order. This index is defined in a parameter-free, intuitive and consistent manner, and with little qualitative dependency on the level of theory used. The delocalization index is also able to detect the subtler bonding effects that underpin most practical organic and inorganic chemistry. We explore and connect the properties of this index and open the door for its extensive usage in the understanding and discovery of novel chemistry.

中文翻译：

通过现实空间中的非本地化措施重振债券秩序的概念†

从头算量子化学是一个独立的信息来源，为越来越多的实验化学家提供信息。但是，从头算起弥合这些差距数据和化学洞察力仍然是一个挑战。特别是，需要一种以可靠方式表征新型键合模式的键序指数，同时恢复众所周知的键合中出现的熟悉效应。在本文中，通过大量计算，我们展示了从量子化学拓扑 (QCT) 推导出的离域指数如何充当这样的键序。该指数以无参数、直观和一致的方式定义，对所使用的理论水平几乎没有定性依赖。离域指数还能够检测支持大多数实用有机和无机化学的更微妙的键合效应。我们探索并连接了该指数的性质，并为其在理解和发现新化学方面的广泛应用打开了大门。

更新日期：2018-06-13

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