{"title":"苯阳离子最稳定的气相异构体是面质子化的π配合物吗?","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":"{\"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}","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}
Is the most stable gas-phase isomer of the benzenium cation a face-protonated π-complex?
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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