Jump to main content
US EPA
United States Environmental Protection Agency
Search
Search
Main menu
Environmental Topics
Laws & Regulations
About EPA
Health & Environmental Research Online (HERO)
Contact Us
Print
Feedback
Export to File
Search:
This record has one attached file:
Add More Files
Attach File(s):
Display Name for File*:
Save
Citation
Tags
HERO ID
1000326
Reference Type
Journal Article
Title
Thermodynamics and Mechanisms of Protonated Diglycine Decomposition: A Computational Study
Author(s)
Armentrout, PB; Heaton, AL
Year
2012
Is Peer Reviewed?
1
Journal
Journal of the American Society for Mass Spectrometry
ISSN:
1044-0305
EISSN:
1879-1123
Volume
23
Issue
4
Page Numbers
621-631
Language
English
PMID
21952767
DOI
10.1007/s13361-011-0224-7
Web of Science Id
WOS:000302469200007
Abstract
We present a full computational description of the fragmentation reactions of protonated diglycine (H(+)GG). Relaxed potential energy surface scans performed at B3LYP/6-31 G(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(2 d,2p) basis set. These theoretical structures and energies are compared with 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.
Keywords
Diglycine; Protonated peptides; Mechanism; Mobile proton; Theoretical calculations
Tags
IRIS
•
Ammonia
Literature Search – March 2012 (private)
Literature Search Results
Home
Learn about HERO
Using HERO
Search HERO
Projects in HERO
Risk Assessment
Transparency & Integrity