Logan

A Computational Analysis of Electrostatic Potential in Humulone, Cohumulone, and Adhumulone

Structures of Humulone, Cohumulone, and Adhumulone

Humulone	Cohumulone	Adhumulone

The structures of these three alpha acids are incredibly similar. The only difference is an alkyl substituent change is the top right of the molecule. We are setting out to determine if this substituent change will lead to a change in the electrostatic potential of the molecules.

Electrostatic Potential Maps of Humulone, Cohumulone, and Adhumulone

Humulone	Cohumulone	Adhumulone

Here we see the electrostatic potential maps of the three compounds. In Flash Chromatography, cohumulone separates independently, but adhumulone and humulone do not separate from each other. Instead, they elute in the same peak.