Published December 2017 | Version v1
Journal article Metadata-only

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

Creators

  • 1. Islamic Azad University, Department of Chemistry, Arak Branch (Iran, Islamic Republic of)
  • 2. Computer Engineering Department Universidad Católica San Antonio de Murcia (UCAM), Bioinformatics and High Performance Computing Research Group (BIO-HPC) (Spain)
  • 3. Department of Biosystems, MeBioS, KU Leuven (Belgium)

Description

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.

Additional details

Identifiers

DOI
10.1134/S0036024417120196;

Publishing Information

Journal Title
Russian Journal of Physical Chemistry
Journal Volume
91
Journal Issue
12
Journal Page Range
p. 2421-2424
ISSN
0036-0244
CODEN
RJPCAR

INIS

Country of Publication
United Kingdom
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
51034054
Subject category
S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
Descriptors DEI
CHEMICAL PROPERTIES; DENSITY FUNCTIONAL METHOD; ELECTRIC MOMENTS; NANOTUBES; OCTANOLS; PARTITION; TOPOLOGY; WATER
Descriptors DEC
ALCOHOLS; CALCULATION METHODS; HYDROGEN COMPOUNDS; HYDROXY COMPOUNDS; MATHEMATICS; NANOSTRUCTURES; ORGANIC COMPOUNDS; OXYGEN COMPOUNDS; VARIATIONAL METHODS

Optional Information

Copyright
Copyright (c) 2017 Pleiades Publishing, Ltd.