期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 124, 期 10, 页码 1959-1972出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.9b10508
关键词
-
资金
- FONDECYT [1181914]
- Spanish Ministerio de Ciencia, Innovacion y Universidades [FPU14/06003, EST17/00161]
- Universidad de Zaragoza
- Fundacion Bancaria Ibercaja
- Fundacion CAI [CB 6/17]
In this article, we present a complementary analysis based on the reaction force F(xi)/reaction force constant kappa(xi) and noncovalent interactions (NCI) index to characterize the energetics (kinetic and thermodynamics) and mechanistic pathways of two sets of multibond chemical reactions, namely, two double-proton transfer and two Diels-Alder cycloaddition reactions. This approach offers a very straightforward and useful way to delve into a deeper understanding of this type of process. While F(xi) allows the partition of the whole pathway into three regions or phases, kappa(xi) describes how orchestrated are the bond-breaking and bondformation events. In turn, NCI indicates how the inter- and intramolecular bonds evolve. The most innovative aspect is the inclusion of the formation of the reactant complex along the pathway, which, by means of NCI, unveils the early molecular recognition and the comprehension of its role in determining the degree of the synchronicity/nonsynchronicity of one-step processes. This approach should be a useful and alternative tool to characterize the energetics and the mechanism of general chemical reactions.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据