Solvent Effects on the Energetics of the Phenol O−H Bond:  Differential Solvation of Phenol and Phenoxy Radical in Benzene and Acetonitrile

Monte Carlo statistical mechanics simulations, density-functional theory calculations, time-resolved photoacoustic calorimetry, and isoperibol reaction-solution calorimetry experiments were carried out to investigate the solvation enthalpies and solvent effects on the energetics of the phenol O−H bo...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2003-10, Vol.107 (43), p.9197-9207
Hauptverfasser:	Guedes, R. C, Coutinho, Kaline, Costa Cabral, B. J, Canuto, Sylvio, Correia, C. F, Borges dos Santos, R. M, Martinho Simões, J. A
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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