The use of high-level quantum chemical calculations to study how bond dissociation enthalpies (BDEs) are affected by changes to protonation state will be described. Benchmark BDEs have been obtained at the W3.2 and W3X levels while G4(MP2)-6X and G3X(MP2)-RAD (among other levels) have been used for larger systems. A continuity of behavior between full protonation and full deprotonation is observed. Our calculations suggest that some experimental BDEs should be re-assessed. The effect of interposing a connector group between the charge and dissociation centers has also been examined.

How are bond dissociation enthalpies influenced by protonation state?

248th National Meeting (2014)

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