LAUSR

Solubility of fullerenes in diverse solvents is difficult to model owing to the involvement of inherent quantum‐mechanical interactions. This work proposes pure quantum mechanical models for predicting the solubility of C70 fullerenes. The models are developed using single‐molecule quantum mechanical properties of solvents,which includes electron‐correlation based descriptors accounting for the instantaneous inter‐electronic interactions responsible for the origin of these properties. The external predictivity of the models was validated using an external prediction set of compounds not exposed to the model during its development. The most influential factor affecting the solubility was found to be electron‐correlation contribution to the energy of highest occupied molecular orbital of solvents, which in fact, has been analyzed to suppress the solubility of fullerenes. However, the polarizability of the solvents, particularly that due to the quantum‐mechanical exchange interactions between the electrons, is observed to drive the solubility of C70 fullerenes. The present work also found several other quantum mechanical properties affecting the solubility of fullerenes, which pay valuable insights towards the origin of the solubility of carbon‐based nano‐materials.