Abstract
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.
Original language | English (US) |
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Pages (from-to) | 2421-2424 |
Number of pages | 4 |
Journal | Russian Journal of Physical Chemistry A |
Volume | 91 |
Issue number | 12 |
DOIs | |
State | Published - Dec 1 2017 |
Keywords
- BN nanotubes
- DFT method
- MLR model
- partition coefficient
- quantum descriptors
ASJC Scopus subject areas
- Physical and Theoretical Chemistry