Calculation of the octanol–water partition coefficient of armchair polyhex BN nanotubes

Аннотация

A predictive model for determination partition coefficient (logP) of armchair polyhex BN nanotubes by using simple descriptors was built. The relationship between the octanol-water logP and quantum chemical descriptors, electric moments, and topological indices of some armchair polyhex BN nanotubes with various lengths and fixed circumference are represented. Based on density functional theory electric moments and physico-chemical properties of those nanotubes are calculated.