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Effects of Isomerization on the Measured Thermochemical Properties of Deprotonated Glycine/Protic‐Solvent Clusters
Author(s) -
Nieckarz Robert J.,
Atkins Chad G.,
McMahon Terry B.
Publication year - 2008
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200800525
Subject(s) - isomerization , deprotonation , chemistry , solvent , glycine , solvent effects , photochemistry , computational chemistry , organic chemistry , catalysis , amino acid , ion , biochemistry
The thermochemical properties associated with the formation of an isomeric distribution of ROH⋅⋅⋅NH 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 Δ H °, Δ S °, and Δ G ° 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.