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Bond dissociation energies and radical stabilization energies associated with model peptide-backbone radicals

Wood, Geoffrey P F; Moran, Damian; Jacob, Rebecca; Radom, Leo

Description

Bond dissociation energies (BDEs) and radical stabilization energies (RSEs) have been calculated for a series of models that represent a glycine-containing peptide-backbone. High-level methods that have been used include W1, CBS-QB3, U-CBS-QB3, and G3X(MP2)-RAD. Simpler methods used include MP2, B3-LYP, BMK, and MPWB1K in association with the 6-311+G(3df,2p) basis set. We find that the high-level methods produce BDEs and RSEs that are in good agreement with one another. Of the simpler methods,...[Show more]

CollectionsANU Research Publications
Date published: 2005
Type: Journal article
URI: http://hdl.handle.net/1885/81700
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp051860a

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