The relationship between thermodynamic stabilities of carbenium ions in the gas phase and in aqueous solution: A wide scope study期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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The relationship between thermodynamic stabilities of carbenium ions in the gas phase and in aqueous solution: A wide scope study

Authors:	Rebeca Herrero Esther Quintanilla Paul Müller Jos-Luis M Abboud

Institution:	^aInstituto de Química Física Rocasolano, CSIC. C/Serrano, 119, E-28006-Madrid, Spain ^bDepartment of Organic Chemistry, University of Geneva, 30, Quai Ernest Ansermet, CH-1211 Geneva, 4, Switzerland

Abstract:	The thermodynamics of the reaction involving R_ref = tert-butyl and 21 carbenium ion/alcohol systems has been studied at the MP2/6-311+G(3d, 2p)//MP2/6-311+G(d, p) level. The results have been compared to the experimental data for the same systems in solution. The range of structural effects spans 102 kcal mol⁻¹ in the gas phase and is the widest ever examined. A physically meaningful correlation has been found. Phenyl-substituted systems are among the most important exceptions.

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