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Computational Modeling of Organic Compounds

Project Full Title:

Computational Modeling of Geometries, Energies, Orbitals, Oxidation & Reduction Potentials, and Excitation Energies in support of an Organic Photochemistry & Electrochemistry Research Program

Project Mentor(s):


Project Mentor(s) EMail:

Project Start Date:


Project End Date:


Project Description:

An opportunity exists for one or two students to continue to develop and apply computational methods to predict spectroscopic properties of organic molecules in support of synthetic and mechanistic organic photochemistry studies. Our computational work developing efficient methods to accurately predict ground state reduction potentials has appeared as a cover article on J. Phys. Chem. A in 2008 and in greater detail in J. Org. Chem. in 2012. We have more recently extended this work by comparing it to even less "expensive" computational methods developed by collaborators at Arizona State University, which we published in J. Phys. Org. Chem. in 2015. We also use computation to help us understand other photochemical and electrochemical phenomena we discover experimentally (most of my group's nine experimental papers have at least some computational modeling in them. In the next three years we plan to focus on predicting the absorption spectra of a family of long-wavelength azo dyes, to guide our synthetic target selection. This will include my group's first foray into time dependent density functional theory (TD-DFT), but we have good literature precedent to follow. However we may also continue to explore computational electrochemistry ourselves and in possible collaboration with Dr. Guarr's Organic Energy Storage Lab at the MSU Bioeconomy Institute.

Students applying to this project should be well-organized, comfortable with computers, familiar with Microsoft Excel, and interested in both computational modeling and chemistry. Experience with computational modeling, even if only in the undergraduate laboratory curriculum (e.g., General Chemistry Lab or Organic Chemistry Lab at Hope each have one experiment on computational modeling), is a big plus. Having had organic chemistry (or even any chemistry beyond high school) is definitely beneficial but not essential.

This project can be purely computational or can involve up to 50% experimental organic chemistry for students who have completed a year of organic chemistry with lab (potentially including synthesis, spectroscopy, and/or electrochemistry).

In your application essay please note your computational interests (and any relevant experience), and also whether you'd prefer a purely computational or mixed computation and wet chemistry project. DO NOT APPLY TO *BOTH* THIS PROJECT *AND* MY EXPERIMENTAL PROJECT - APPLY TO THE ONE YOU PREFER AND EMAIL ME IF YOU ARE ALSO INTERESTED IN THE OTHER. OR BETTER YET, EMAIL FOR AN APPOINTMENT TO COME CHAT WITH ME ABOUT RESEARCH.

This is envisioned as an 8-10 week paid summer project conducted from May 16 - July 22, 2022. Exact number of weeks and start/end dates can be negotiated in advance, and COVID complications may alter these dates more substantially. Hope students on this project will certainly have the option (and perhaps the expectation) to begin during the spring semester and/or to continue the research into the following academic year (for credit or on a volunteer basis.) It may also be possible to tie this research to a related CHEM 256B Organic Chemistry II Laboratory elective independent project.

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