Complexation of alkali-metal cations by conformationally rigid, stereoisomeric calix[4]arene crown ethers: A density functional theory study

journal contribution

posted on 2025-04-09, 06:13 authored by Yong Xia, Xueye Wang, Leo ZhangLeo Zhang, Benhua Luo

Complexation of alkali-metal cations by conformationally rigid, stereoisomeric calix[4]arene crown ethers: A density functional theory study

History

Journal

COMPUTATIONAL AND THEORETICAL CHEMISTRY

Volume

967

Pagination

235-242

Publisher DOI

https://doi.org/10.1016/j.comptc.2011.04.021

ISSN

2210-271X

eISSN

1872-7999

Language

English

Publication classification

C1.1 Refereed article in a scholarly journal

Issue

2-3

Publisher

ELSEVIER

Publication URL

https://doi.org/10.1016/j.comptc.2011.04.021

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Keywords

Science & Technology Physical Sciences Chemistry, Physical Chemistry Butylcalix[4]crown ethers Cation selectivity Density functional theory (DFT)Natural bond orbital (NBO)EFFECTIVE CORE POTENTIALS MOLECULAR CALCULATIONS SELECTIVE RECOGNITION RECEPTOR MOLECULES HARTREE-FOCK TRANSPORT IONOPHORES STABILITY TRANSDUCTION EQUILIBRIUM

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