Modeling the Solution-Phase Acidity of Flavonoids
Mentor 1
Erin Speetzen
Location
Union Wisconsin Room
Start Date
24-4-2015 10:30 AM
End Date
24-4-2015 11:45 AM
Description
Flavonoids are naturally occuring antioxidant compounds that interact with a number of biological targets such as DNA and proteins. These molecules contain a number of phenolic OH groups that confer aciditiy to these molecules. While computational chemistry has been used to examine the gas-phase acidity of these molecules, no systematic computational study has been done to examine their aqueous-phase structure and acidity. In this project we will be using the M06-2X/6-31+G(d,p) method to examine the structures and energetics of protonated and deprotonated flavonoids in aqueous solution in order to better understand how substitution of the flavonoid skeleton affects acidity and structure.
Modeling the Solution-Phase Acidity of Flavonoids
Union Wisconsin Room
Flavonoids are naturally occuring antioxidant compounds that interact with a number of biological targets such as DNA and proteins. These molecules contain a number of phenolic OH groups that confer aciditiy to these molecules. While computational chemistry has been used to examine the gas-phase acidity of these molecules, no systematic computational study has been done to examine their aqueous-phase structure and acidity. In this project we will be using the M06-2X/6-31+G(d,p) method to examine the structures and energetics of protonated and deprotonated flavonoids in aqueous solution in order to better understand how substitution of the flavonoid skeleton affects acidity and structure.
