MOLECULAR MECHANICS CALCULATIONS OF THE DISSOCIATION ENERGY OF ALKALINE EARTH METAL CATIONS AND VARIOUS CROWN ETHER COMPLEXES

Authors

Darrell E. Hurt, Brigham Young University
Dr. Randall B. Shirts, Brigham Young University

Keywords

alkaline earth metal cations, crown ether complexes, chemical separation

College

Physical and Mathematical Sciences

Department

Chemistry and Biochemistry

Abstract

Since their discovery in 1967, crown ethers have proved a valuable tool for chemical separations of charged species that are otherwise inseparable.1 Crown ethers are a type of ligand, or a molecule that works by binding to another chemical species without breaking or forming chemical bonds. Crown ethers bind selectively – certain crown ethers bind strongly to certain species and not others. The selectivity of a crown ether is believed to be a function of both the size of its cavity and of the dihedral angle of the binding oxygen atoms.2,3 One can think of a crown ether as a molecular doughnut, (see figure 1) seeking its lost hole.

Recommended Citation

Hurt, Darrell E. and Shirts, Dr. Randall B. (2013) "MOLECULAR MECHANICS CALCULATIONS OF THE DISSOCIATION ENERGY OF ALKALINE EARTH METAL CATIONS AND VARIOUS CROWN ETHER COMPLEXES," Journal of Undergraduate Research: Vol. 2013: Iss. 1, Article 2554.
Available at: https://scholarsarchive.byu.edu/jur/vol2013/iss1/2554