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Chemphyschem. 2008 Dec 22;9(18):2816-25. doi: 10.1002/cphc.200800525.

Effects of isomerization on the measured thermochemical properties of deprotonated glycine/protic-solvent clusters.

Author information

1
Department of Chemistry, University of Waterloo, Waterloo, Ontario, Canada.

Abstract

The thermochemical properties associated with the formation of an isomeric distribution of ROHNH(2)CH(2)COO(-) clusters (R=H, CH(3), C(2)H(5)) are measured by using high-pressure mass spectrometry. A comparison of the measured properties with calculated values provides new insights into the thermochemical effects arising from the isomeric nature of this clustering system. When the distribution of isomers is correctly accounted for, the measured values of DeltaH degrees , DeltaS degrees , and DeltaG degrees (298) consistently agree, to a very high degree of accuracy, with those predicted by MP2(full)/6-311++G(d,p)//B3LYP/6-311++G(d,p) calculations.

PMID:
19035390
DOI:
10.1002/cphc.200800525
[Indexed for MEDLINE]

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