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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):

Gillmore,Jason

Project Mentor(s) EMail:

gillmore@hope.edu

Project Start Date:

5/13/2019

Project End Date:

7/19/2019

Project Description:

See me Fall 2019 at Hope or apply to MSUBI OESL for Summer 2019.

I DO NOT CURRENTLY PLAN TO TAKE ANY PURELY/PRIMARILY COMPUTATIONAL RESEARCH STUDENTS THIS SUMMER. IF HOWEVER YOU ARE PARTICULARLY INTERESTED IN COMPUTATIONS RELATED TO ORGANIC REACTION MECHANISMS, EXCITATION ENERGIES, OR REDOX POTENTIALS, YOU MAY APPLY TO ONE OF MY OTHER PROJECTS AND NOTE YOUR COMPUTATIONAL INTERESTS IN YOUR ESSAY. OR BETTER YET, SET UP A TIME TO COME CHAT WITH ME IN PERSON!

An opportunity exists for up to one student to continue to develop and apply computational methods of ground and excited state redox properties of organic molecules in support of 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 more recently in J. Org. Chem. in 2012. We have recently extended this work by comparing it to even less "expensive" computational methods developed by collaborators at Arizona State University, work currently under peer-review for publication in J. Phys. Org. Chem.. We also use computation to help us understand other photochemical and electrochemical phenomena we discover experimentally, and in the future we hope to begin to investigate the computation of non-vertical excitation energies (which are necessary to calculate excited state reduction potentials from the ground state potentials) and other properties of excited state molecules and ions.

Students applying to this project should be 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 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.

This is envisioned as a 10 week paid summer project conducted from ____ - _______, but shorter periods and/or start and end dates up to a week earlier or later than this may be negotiable. 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.

External Link:

http://www.hope.edu/academic/chemistry/faculty/gillmore

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