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Journal of Undergraduate Research

Keywords

Lennard-Jones 12-6, van der Waals, crown-ether systems, metal-cation ligands

College

Physical and Mathematical Sciences

Department

Chemistry and Biochemistry

Abstract

The use of Molecular Mechanics has taken a strong foothold in the world of computational chemistry today. Molecular Mechanics methods offer quick solutions to complex molecular conformation calculations that could take up to days or even months to perform on supercomputers using more exact methods, such as ab initio calculations. For this speed the price of accuracy is often paid when using Molecular Mechanics methods, particularly when the system under inspection is very specialized. For example, much current research centers on the conformations of crown-ether systems with metal-cation ligands. The C-C-O-C-C pattern in these ethers exhibits specific properties which make Molecular Mechanics often inadequate for them.

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