Effects of isomerization on the measured thermochemical properties of deprotonated glycine/protic-solvent clusters.
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.
Nieckarz
Robert J
RJ
Department of Chemistry, University of Waterloo, Waterloo, Ontario, Canada.
Atkins
Chad G
CG
McMahon
Terry B
TB
D005998:Glycine / Q000737:chemistry*; D013058:Mass Spectrometry; D011522:Protons; D012997:Solvents / Q000737:chemistry*; D013237:Stereoisomerism; D013816:Thermodynamics
D011522:Protons; D012997:Solvents; D005998:Glycine