We present a dynamical picture of anamolous carbocations. Our computational experiments indicate that, these non-classical systems are stabilized as a result of delocalization and we "discover" the process of such deocalization using our ab initio molecular dynamics "experiments". Apart from dynamics, our analysis includes probing critical electronic structural properties, analysis of critical coordinates that dictate conformational change, potential surfaces along these coordinates, dynamically averaged vibrational spectra computed from dynamics that are then compared to expermental spectra, and quantum nuclear description of conformation change. Critical commonalities of the shuttle mechanisms are shown in the accompanying figure.

Proton shuttles dictate the stability of anomalous carbocations: Case study of small and mediums sized carbocations using <i>ab initio</i> dynamics

256th National Meeting (2018)

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Proton shuttles dictate the stability of anomalous carbocations: Case study of small and mediums sized carbocations using ab initio dynamics