E. Cabaleiro-Lago, J. Carrazana-García, Iván González-Veloso, J. Rodríguez-Otero
{"title":"Computational study of stacked complexes of aliphatic and aromatic species","authors":"E. Cabaleiro-Lago, J. Carrazana-García, Iván González-Veloso, J. Rodríguez-Otero","doi":"10.3390/ecsoc-23-06603","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":20537,"journal":{"name":"Proceedings of The 23rd International Electronic Conference on Synthetic Organic Chemistry","volume":"13 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2019-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Proceedings of The 23rd International Electronic Conference on Synthetic Organic Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.3390/ecsoc-23-06603","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
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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