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

作者: Mohammadinasab E.¹, Pérez-Sánchez H.², Goodarzi M.³
隶属关系:
1. Department of Chemistry, Arak Branch
2. Bioinformatics and High Performance Computing Research Group (BIO-HPC)
3. KU Leuven
期: 卷 91, 编号 12 (2017)
页面: 2421-2424
栏目: Structure of Matter and Quantum Chemistry
URL: https://journal-vniispk.ru/0036-0244/article/view/169807
DOI: https://doi.org/10.1134/S0036024417120196
ID: 169807

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详细

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.