Publication Type |
Manuscript |
School or College |
College of Science |
Department |
Chemistry |
Creator |
Armentrout, Peter B. |
Other Author |
Amicangelo, J. C. |
Title |
Relative and absolute bond dissociation energies of sodium cation-alcohol complexes determined using competitive collision-induced dissociation experiments |
Date |
2010 |
Description |
Absolute (R1OH)Na+-(R2OH) and relative Na+-(ROH) bond dissociation energies are determined experimentally by competitive collision-induced dissociation of (R1OH)Na+(R2OH) complexes with xenon in a guided ion beam mass spectrometer. The alcohols examined include ethanol, 1-propanol, 2-propanol, n-butanol, iso-butanol, sec-butanol, and tert-butanol, which cover a range in Na+ affinities of only 11 kJ/mol. Dissociation cross sections for formation of Na+(R1OH) + R2OH and Na+(R2OH) + R1OH are simultaneously analyzed with a model that uses statistical theory to predict the energy dependent branching ratio. The cross section thresholds thus determined are interpreted to yield the 0 K (R1OH)Na+-(R2OH) bond dissociation energies and the relative 0K Na+-(ROH) binding affinities. The relative binding affinities are converted to absolute 0 K Na+-(ROH) binding energies by using the absolute bond energy for Na+-C2H5OH determined previously in our laboratory as an anchor value. Comparisons are made to previous experimental and theoretical Na+-(ROH) thermochemistry from several sources. The absolute (R1OH)Na+-(R2OH) bond dissociation energies were also calculated using quantum chemical theory at the MP2(full)/6-311+G(2d,2p)//MP2(full)/6-31G(d) level (corrected for zero-point energies and basis set superposition errors) and are generally in good agreement with the experimentally determined values. |
Type |
Text |
Publisher |
Elsevier |
First Page |
1 |
Last Page |
41 |
Language |
eng |
Bibliographic Citation |
Amicangelo, J. C., & Armentrout, P. B. (2010). Relative and absolute bond dissociation energies of sodium cation-alcohol complexes determined using competitive collision-induced dissociation experiments. International Journal of Mass Spectrometry, 2-26. |
Rights Management |
(c) Elsevier http://dx.doi.org/[place doi for article here] |
Format Medium |
application/pdf |
Format Extent |
916,043 bytes |
Identifier |
ir-main,14767 |
ARK |
ark:/87278/s68k7tjm |
Setname |
ir_uspace |
ID |
705857 |
Reference URL |
https://collections.lib.utah.edu/ark:/87278/s68k7tjm |