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Aluminium, not the halogen atom, is the preferred protonation site in AlCl and AlBr

Petrie, Simon

Description

High-level quantum chemical calculations on the [AlHF]+ potential energy surface identify HAlF+ and AlFH+, two isoenergetic isomers (Erel(HAlF+)≅0±5 kJ mol-1) separated by a large barrier (Erel(TS)=245 kJ mol-1). While barriers of similar magnitude obs

CollectionsANU Research Publications
Date published: 2003
Type: Journal article
URI: http://hdl.handle.net/1885/76467
Source: Chemical Physics Letters
DOI: 10.1016/j.cplett.2003.09.029

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