Left/right handedness assignment to chiral tetrahedral AB4 structures

Chiral tetrahedral AB4 molecules or molecular fragments, where A and B are atoms, are common, yet handedness assignment rules for these species, to the best of our knowledge, do not exist. We propose a simple set of rules for such an assignment and apply it to many chiral molecules; to a chiral crystal—quartz—identifying preservation of handedness across its phase transition; and to a large random population of chiral AB4 structures. The concept of handedness-labelling is discussed by presenting a second alternative for labelling.

Graphical abstractWhat is the handedness of a chiral AB4? A set of rules to answer that question—which has not been addressed so far—is proposed, and applied to many molecules, to quartz, and to a computed large random population of chiral AB4 structures.Figure optionsDownload full-size imageDownload as PowerPoint slide