脂肪族和芳香族叠合物的计算研究

Proceedings of The 23rd International Electronic Conference on Synthetic Organic Chemistry Pub Date : 2019-11-14 DOI:10.3390/ecsoc-23-06603

E. Cabaleiro-Lago, J. Carrazana-García, Iván González-Veloso, J. Rodríguez-Otero

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引用次数: 0

摘要

与脂肪族类似物或混合脂肪族-芳香族之间的相互作用相比，扩展芳香族之间的相互作用随着系统大小的增加而增加的速度更快。采用TPSSD3BJ/def2-TZVPP计算水平，对苯和环己烷与几种烯及其饱和衍生物形成的一系列配合物进行了计算研究。结合原型结构，得到了配合物的平衡距离和相互作用能。用这些结果检验了类似π-扩展π、扩展π、π-扩展s和s-扩展s配合物的性质。

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Computational study of stacked complexes of aliphatic and aromatic species

The interaction between extended aromatic species increases with system size at greater rate than interactions between aliphatic analogues or mixed aliphatic-aromatic ones. A series of complexes formed by benzene and cyclohexane with several acenes and their saturated derivatives has been computationally studied by using the TPSSD3BJ/def2-TZVPP level of calculation. Considering prototypical structures, the equilibrium distances and interaction energies of the complexes have been obtained. The results are used to check on the characteristics of similar π-extended π, sextended π, π-extended s and s-extended s complexes.

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Proceedings of The 23rd International Electronic Conference on Synthetic Organic Chemistry

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