{"title":"Is the most stable gas-phase isomer of the benzenium cation a face-protonated π-complex?","authors":"M. Glukhovtsev, A. Pross, A. Nicolaides, L. Radom","doi":"10.1039/C39950002347","DOIUrl":null,"url":null,"abstract":"The recent suggestion, based on gas-phase experimental data, that the most stable isomer of protonated benzene has a face-protonated π-complex structure is not supported by our detailed computations which indicate that the π-complex is a second-order saddle point on the potential energy surface, lying 199 kJ mo–1 higher in energy than the well-established C2vσ-protonated structure.","PeriodicalId":17282,"journal":{"name":"Journal of The Chemical Society, Chemical Communications","volume":"5 1","pages":"2347-2348"},"PeriodicalIF":0.0000,"publicationDate":"1995-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"25","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of The Chemical Society, Chemical Communications","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1039/C39950002347","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 25
Abstract
The recent suggestion, based on gas-phase experimental data, that the most stable isomer of protonated benzene has a face-protonated π-complex structure is not supported by our detailed computations which indicate that the π-complex is a second-order saddle point on the potential energy surface, lying 199 kJ mo–1 higher in energy than the well-established C2vσ-protonated structure.
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