{"title":"Pd(0)-膦配合物上4-取代碘苯氧化加成的DFT研究","authors":"Tímea R. Kégl, L. Kollár, T. Kégl","doi":"10.1155/2015/985268","DOIUrl":null,"url":null,"abstract":"The oxidative addition of 4-substituted iodobenzenes on Pd(0)-PMe3 complexes has been studied at the BP86 level of theory including dispersion correction and solvation effect, with tetrahydrofuran as solvent. The bisphosphine pathway was found to be barrierless, whereas the monophosphine route is hampered by the high dissociation energy of trimethylphosphine. The reaction free energy of this step shows linear correlation with the Hammett constants of the para substituents with the most electron withdrawing groups being the most exergonic.","PeriodicalId":7371,"journal":{"name":"Advances in Physical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2015-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"7","resultStr":"{\"title\":\"DFT Study on the Oxidative Addition of 4-Substituted Iodobenzenes on Pd(0)-Phosphine Complexes\",\"authors\":\"Tímea R. Kégl, L. Kollár, T. Kégl\",\"doi\":\"10.1155/2015/985268\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The oxidative addition of 4-substituted iodobenzenes on Pd(0)-PMe3 complexes has been studied at the BP86 level of theory including dispersion correction and solvation effect, with tetrahydrofuran as solvent. The bisphosphine pathway was found to be barrierless, whereas the monophosphine route is hampered by the high dissociation energy of trimethylphosphine. The reaction free energy of this step shows linear correlation with the Hammett constants of the para substituents with the most electron withdrawing groups being the most exergonic.\",\"PeriodicalId\":7371,\"journal\":{\"name\":\"Advances in Physical Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2015-10-04\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"7\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Advances in Physical Chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1155/2015/985268\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Advances in Physical Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1155/2015/985268","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
DFT Study on the Oxidative Addition of 4-Substituted Iodobenzenes on Pd(0)-Phosphine Complexes
The oxidative addition of 4-substituted iodobenzenes on Pd(0)-PMe3 complexes has been studied at the BP86 level of theory including dispersion correction and solvation effect, with tetrahydrofuran as solvent. The bisphosphine pathway was found to be barrierless, whereas the monophosphine route is hampered by the high dissociation energy of trimethylphosphine. The reaction free energy of this step shows linear correlation with the Hammett constants of the para substituents with the most electron withdrawing groups being the most exergonic.
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