Thermodynamics and mechanisms of protonated diglycine decomposition: a computational study

Update Item Information
Publication Type pre-print
School or College College of Science
Department Chemistry
Creator Armentrout, Peter B.
Other Author Heaton, A. L.
Title Thermodynamics and mechanisms of protonated diglycine decomposition: a computational study
Date 2012-01-01
Description We present a full computational description of the fragmentation reactions of protonated diglycine (H+GG). Relaxed potential energy surface scans performed at B3LYP/6-31G(d) or B3LYP/6-311+G(d,p) levels are used to map the reaction coordinate surfaces and identify the transition states (TSs) and intermediate reaction species for seven reactions observed experimentally in the succeeding companion paper. All structures are optimized at the B3LYP/6-311+G(d,p) level, with single point energies of the key optimized structures calculated at B3LYP and MP2(full) levels using a 6-311+G(2d,2p) basis set. These theoretical structures and energies are compared to extensive calculations in the literature. Although the pathways elucidated here are generally in agreement with those previously outlined, new details and, for some reactions, lower energy transition states are located. Further, the mechanism for the combined loss of carbon monoxide and ammonia is explored for the first time.
Type Text
Publisher Springer
Volume 23
Issue 4
First Page 621
Last Page 631
Dissertation Institution University of Utah
Language eng
Bibliographic Citation Armentrout, P. B., & Heaton, A. L. (2012). Thermodynamics and mechanisms of protonated diglycine decomposition: a computational study. Journal of the American Society for Mass Spectrometry, 23(4), 621-31.
Rights Management (c) Springer (The original publication is available at www.springerlink.com)
Format Medium application/pdf
Format Extent 3,289,970 bytes
Identifier uspace,17608
ARK ark:/87278/s66d6bs7
Setname ir_uspace
ID 708196
Reference URL https://collections.lib.utah.edu/ark:/87278/s66d6bs7
Back to Search Results