On the assessment of molecular chirality

Abstract

A property termed helicity tensor, defined on the basis of the molecular shape, is proposed to quantify the chirality of arbitrary molecules. Numerical implementation of the model can be easily done, once the molecular geometry is known. The principal components of the tensor represent helicities of the molecular surface as viewed along the three perpendicular axes. Results are presented for a number of systems, going from asymmetrically substituted methane derivatives to complex helicoidal structures. Although originally derived to predict the twisting power of chiral probes dissolved in liquid crystal solvents, the concept of helicity tensor provides a useful tool for many applications of molecular engineering.