Proton exchange in acid–base complexes induced by reaction coordinates with heavy atom motions

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DOIResolve DOI: http://doi.org/10.1016/j.chemphys.2012.05.004
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TypeArticle
Journal titleChemical Physics
ISSN0301-0104
Volume402
Pages105112
SubjectProton exchange reactions; Acid–base complexes; Atmospheric acid–base complexes; Acid–water complexes; Electronic structure calculations
AbstractWe extend previous work on nitric acid–ammonia and nitric acid–alkylamine complexes to illustrate that proton exchange reaction coordinates involve the rocking motion of the base moiety in many double hydrogen-bonded gas phase strong acid–strong base complexes. The complexes studied involve the biologically and atmospherically relevant glycine, formic, acetic, propionic, and sulfuric acids with ammonia/alkylamine bases. In these complexes, the magnitude of the imaginary frequencies associated with the proton exchange transition states are <400 cm−1. This contrasts with widely studied proton exchange reactions between symmetric carboxylic acid dimers or asymmetric DNA base pair and their analogs where the reaction coordinate is localized in proton motions and the magnitude of the imaginary frequencies for the transition states are >1100 cm−1. Calculations on complexes of these acids with water are performed for comparison. Variations of normal vibration modes along the reaction coordinate in the complexes are described.
Publication date
LanguageEnglish
AffiliationSecurity and Disruptive Technologies; National Research Council Canada
Peer reviewedYes
IdentifierS030101041200208X
NPARC number21268695
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Record identifier28af82a9-b13b-4f0f-b82d-f316254bc269
Record created2013-11-07
Record modified2016-05-09
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