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Hydrogen abstraction by chlorine atom from small organic molecules containing amino acid functionalities: an assessment of theoretical procedures

Taylor, Mark S; Ivanic, Sandra A; Wood, Geoffrey P F; Easton, Christopher; Bacskay, George B; Radom, Leo

Description

A high-level quantum chemistry investigation has been carried out for the abstraction by chlorine atom of hydrogen from methane and five monosubstituted methanes, chosen to reflect the chemical functionalities contained in amino acids and peptides. A modified Wl' procedure is used to calculate benchmark barriers and reaction energies for the six reactions. The reactions demonstrate a broad range of barrier heights and reaction energies, which can be rationalized using curve-crossing and...[Show more]

CollectionsANU Research Publications
Date published: 2009
Type: Journal article
URI: http://hdl.handle.net/1885/55852
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp9029437

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