Bridgette A. Barry, Principal Investigator

Density Functional Calculations on Tyrosyl and Chlorophyll Radicals

In plant photosynthesis, reaction centers convert light energy into a stable charge separation. Tyrosyl radicals and chlorophyll cation radicals are intermediates in these electron transfer reactions in photosynthetic reaction centers. This research group is performing density functional calculations to determine the electronic structure of neutral tyrosyl radicals and chlorophyll cation radicals. Calculations will be performed in the gas phase and in the presence and absence of key hydrogen-bonding interactions. From the calculations, spectroscopic properties of experimental interest, such as vibrational frequencies, isotope shifts, and hyperfine coupling constants, will be derived. Comparison with experimental data, acquired from photosynthetic reactions centers and from model compounds in solution, will give insight into the structure and function of these species in photosynthetic reaction centers. These calculations will set the stage for future work exploring the nature of electron transfer intermediates using a hybrid quantum mechanical/ molecular mechanical approach.

Research Group and Collaborator

Lori Anderson, Research Associate
Idelisa Ayala, Graduate Student
Melissa Maderia, Research Associate
Rebecca Marrs-Eide, Undergraduate Student Researcher
Colette Stacksteder, Research Associate
Bengt Svensson, Research Associate
Kelly Halverson, Graduate Student
Anthony Ouellette, Graduate Student
Jason Patzlaff, Research Associate
Jingyan Zhang, Research Associate
Yuming Zhou, Research Associate
Kathryn Bixby, Research Associate
Darrin M. York, Faculty Collaborator