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

E. Mohammadinasab, H. Pérez-Sánchez, M. Goodarzi

Research output: Contribution to journalArticle

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 languageEnglish (US)
Pages (from-to)2421-2424
Number of pages4
JournalRussian Journal of Physical Chemistry A
Volume91
Issue number12
DOIs
StatePublished - Dec 1 2017

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Keywords

  • BN nanotubes
  • DFT method
  • MLR model
  • partition coefficient
  • quantum descriptors

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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