Solvation of propanediol ions by water molecules in the gas phase

The thermochemical properties of protonated hydrates of 1,2- and 1,3-propanediols have been investigated using electrospray ionization-high pressure mass spectrometry. The binding enthalpies, entropies, and free energies of the stepwise hydration of protonated propanediols with one to three waters a...

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Bibliographic Details
Published in:Journal of the American Society for Mass Spectrometry 2004-08, Vol.15 (8), p.1123-1127
Main Authors: Gilligan, John J., Vieira, Nancy E., Yergey, Alfred L.
Format: Article
Language:English
Subjects:
Butanediol
Chemical bonds
Chemistry
Enthalpy
Exact sciences and technology
Hydrates
Hydrogen bonds
Ionization
Ions
Isomers
Mass spectrometry
Organic chemistry
Reactivity and mechanisms
Solvation
Thermochemical properties
Vapor phases
Water chemistry
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Summary:The thermochemical properties of protonated hydrates of 1,2- and 1,3-propanediols have been investigated using electrospray ionization-high pressure mass spectrometry. The binding enthalpies, entropies, and free energies of the stepwise hydration of protonated propanediols with one to three waters are reported. The observed negative entropy change [ΔΔS 1,3 o for the addition of the third water to 1,3-propanediol·H +(H 2O) 2 suggests a stable structure due to an increased number of hydrogen bonds and the loss of the intramolecular hydrogen bond in the water cluster ion. The thermochemical properties of two isomers of butanediol were also investigated in order to further elucidate the structures of the protonated propanediols.
ISSN:1044-0305
1879-1123
DOI:10.1016/j.jasms.2004.03.007