PNNL

Abstract

In the past two decades, computational chemistry has made dramatic advances, enabling the prediction of novel molecules that often contradict chemical intuition. Many theoretical chemists have participated in this endeavor, proposing myriads of unusual molecules. However, very often the predicted species are not the global minima, and it is difficult if not impossible to observe them experimentally. Molecules with hypercoordinated carbons in planar boron-carbon clusters are vivid examples of such predictions. Here we aim to show via a joint experimental and theoretical investigation that such species are too high in energy to be experimentally observed.