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Proton transfer between Cl− and C6H5OH. OH bond energy of phenol-ScienceDirect

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International Journal of Mass Spectrometry and Ion Processes

Volume 175, Issues 1–2

, May 1998, Pages 123-132

International Journa…

Proton transfer between Cl and C6H5OH. OH bond energy of phenol

Abstract

The gas phase acidity of phenol, C6H5OH, is measured relative to the gas phase acidity of hydrogen chloride, HCl, using guided ion beam tandem mass spectrometry techniques. The reaction endoergicity for the proton transfer reaction Cl + C6H5OH → C6H5O + HCl is measured, ΔrH0 = 75 ± 13 kJ/mol. Using well-established thermochemical constants, the gas phase acidity of phenol, ΔacidH0 = 1466 ± 13 kJ/mol or ΔacidH298 = 1471 ± 13 kJ/mol, and the phenol bond dissociation energy, D0(C6H5OH) = 371 ± 13 kJ/mol or D298(C6H5OH) = 377 ± 13 kJ/mol, are derived. Our guided ion beam results are compared with previous experiments, showing good agreement with equilibrium gas phase acidity values and resolving an ambiguity in the bond dissociation energy. Reaction path energetics are studied by examining collision-induced dissociation of the phenol-chloride adduct and with ab initio calculations.

Keywords

Guided ion beam
Phenol
Bond dissociation energy
Gas phase acidity
Collision-induced dissociation

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