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Exploring Delocalized Bonding in Benzene with MedeA VASP: A Powerful Tool for Analyzing Chemical Systems

Katherine Hollingsworth

Updated: Jan 21


At-a-Glance:


MedeA VASP makes it easy to analyze and understand chemical bonding. By leveraging the integrated MedeA Environment you can quantify the nature of chemical systems.


Delocalized Bonding


The breakthrough concept of density functional theory is that the electron density of a system, rather than its full wavefunction, can be used to calculate all properties. This significantly simplifies the quantum mechanical problem by focusing on a single, readily interpret-able quantity - the electron density distribution at each point in space; and this in turn allows for efficient calculations of complex systems in chemistry, physics, and materials science.


Given that density functional theory naturally provides the electron density of a bonded system, and one knows the electron density of an isolated atom, you can readily calculate the 'Total Difference Charge Density' to see where electrons are concentrated to form chemical bonds. A simple illustration is provided in this video:



 Exploring Delocalized Bonding in Benzene https://youtu.be/o0edO5vNW00 

This video shows two slices through the 'Total Difference Charge Density' above and below the plane of a six membered benzene ring. These planes show the sp2 hybridization that provides the delocalized aromatic bonding that gives benzene its unique properties.


Benzene in its pure form was first isolated from whale oil by Michael Faraday of The Royal Institution in 1825. Upon its discovery, the special nature of benzene was immediately apparent. The molecule showed considerably greater stability than was expected for such an 'unsaturated' hydrocarbon. However, understanding this stability was a challenge for many years. It was not until 1865 that Kekulé suggested that benzene contained a six membered ring of carbon atoms and Hückel's mathematical description of aromatic bonding was not proposed until 1931. Hückel showed that the stability of the benzene ring is conferred by some of the electron density in the molecule being spread out over the ring, as the slices through the Total Difference Charge Density above illustrate.


The calculation results illustrated in the video above took about 1 minute to compute using MedeA VASP. Density functional theory, as implemented in VASP, allows you to efficiently probe and analyze the nature of all forms of bonding, enabling you to answer questions and understand behavior for systems of vastly greater complexity than benzene.


To learn more about MedeA VASP,  request a product tour, or email info@materialsdesign.com.





 

 



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