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

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

doi:10.1134/S0036024417120196

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

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

Research output: Contribution to journal › Article › peer-review

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)
Pages (from-to)	2421-2424
Number of pages	4
Journal	Russian Journal of Physical Chemistry A
Volume	91
Issue number	12
DOIs	https://doi.org/10.1134/S0036024417120196
State	Published - Dec 1 2017

Keywords

BN nanotubes
DFT method
MLR model
partition coefficient
quantum descriptors

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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10.1134/S0036024417120196

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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.",

keywords = "BN nanotubes, DFT method, MLR model, partition coefficient, quantum descriptors",

author = "E. Mohammadinasab and H. P{\'e}rez-S{\'a}nchez and M. Goodarzi",

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AU - Pérez-Sánchez, H.

AU - Goodarzi, M.

PY - 2017/12/1

Y1 - 2017/12/1

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AB - 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.

KW - BN nanotubes

KW - DFT method

KW - MLR model

KW - partition coefficient

KW - quantum descriptors

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JF - Russian Journal of Physical Chemistry A

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

Abstract

Keywords

ASJC Scopus subject areas

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