Tracy Hamilton. Associate Professor
email
Chemistry Building 277
(205) 934-8956

Research and Teaching Interests: Quantum Chemistry, Spectroscopy, Nonlinear Optical Properties

Office Hours: By appointment

Education:
  • BS, University of Arkansas at Little Rock, Chemistry
  • PhD, University of Arkansas, Physical Chemistry

I grew up on a family farm in Bryant, Arkansas, but always preferred reading fiction and learning all areas of science. As I went through graduate school, I was most interested in the more mathematical subject of physical chemistry and was intrigued by the counterintuitive field of quantum mechanics. I eventually studied at the University of Arkansas under the person (Peter Pulay) who single-handedly made optimization of molecular geometry using quantum mechanics practical.

After my PhD in 1987 I went to do postdoctoral research with a chemist who had just moved from UC Berkeley to the University of Georgia (Fritz Schaefer). While there I worked on various organic systems, such as carbenes, nitrenes, and phosphorus clusters. While at Georgia I obtained a working knowledge of all aspects of quantum software through writing code in nearly every module.

In 1991 I came to UAB and started working on the area of reactive oxygen species (ROS). These compounds are a necessary evil, as they are the inevitable by-product of respiration using molecular oxygen. Theoretically these compounds are challenging, because even normally accurate electron correlation methods have difficulty predicting the vibrational spectrum of ONOO−. The problematic mode was the twist, where the molecule goes from planar (Cs symmetry) to nonplanar (C1 symmetry). If a theory has a bias toward breaking symmetry, then it will predict that the nonplanar structure is lower in energy, making the planar form a transition state with an imaginary frequency. In our group, students understand the theory behind the approximation techniques, their limitations, and the warning signs of artifactual behavior, and would be qualified to do research in other theoretical groups throughout the world.

The research in my group involves the application of quantum mechanics to molecules of biological interest. In an ongoing effort with Dr. Muccio, my students compute potential energy surfaces in order to understand the quantitative relationship of structure, energetics, and function in compounds related to retinoic acids. We are investigating these retinoid compounds as part of a multi-lab drug design effort in the area of cancer prevention.

A past collaboration with Joe Beckman (now at the Linus Pauling Institute) used high level, high accuracy quantum calculations to predict the chemistry and spectroscopy of NO, peroxynitrite, and pernitric acid. This class of compounds is fraught with theoretical pitfalls such as symmetry breaking, which lead to erroneous conclusions by the typical end user of quantum chemistry software.

Other areas where our group has done research is in accurate quantum chemical predictions of the vibrational spectra of materials under high pressure, fluorescence lifetimes of excited states in molecules that are candidates for optical power limiting, and predictions of NMR chemical shift patterns in polymer tacticity.
  • CH 115: General Chemistry I
  • CH 117: General Chemistry II
  • CH 326: Physical Chemistry II (Structure, Bonding and Molecular Spectroscopy)
  • CH 427: Molecular Structure and Spectroscopy Laboratory
  • CH 725: Advanced Physical Chemistry
  • CH 729: Computational Chemistry
  • CH 729: Molecular Spectroscopy
Articles:
  • Bishop, M. M.; Smith, S. J.; Montgomery, J. M.; Hamilton, T. P.; Vohra, Y. K. Polymorphism in Paracetamol: Evidence of Additional Forms IV and V at High Pressure. Journal of Physical Chemistry A. 2014, 118 (31), 6068–6077 DOI: 10.1021/jp411810y (2014)
  • Cox, B. D.; Muccio, D. D.; Hamilton, T. P. Conformational Analysis of Retinoic Acids: Effects of Steric Interactions on Nonplanar Conjugated Polyenes. Computational and Theoretical Chemistry. 2013, 1011, 11-20.
  • Zhao, Q.; Freeman, J. L.; Wang, J.; Zhang, Y.; Hamilton, T. P.; Lawson, C. M.; Gray, G. M. Syntheses, X-ray crystal structures and optical, fluorescence and nonlinear optical characterizations of diphenylphosphino-substituted bithiophenes. Inorganic Chemistry.  2012, 51, 2016-2030.
Book chapters:
  • McGee, A.; Dale, F. S.; Yoon, S. S.; Hamilton, T. P. Ab Initio Studies of Group III - Group V Ethene Analogues. In Computational Inorganic Chemistry; Cundari, T., Ed.; 2001; pp 381-396.
  • Hamilton, T. P.; Tsai, H.; Beckman, J. S. Methods for Predicting the Physical Properties of Peroxynitrite by Quantum Mechanics. Methods in Enzymology. 1996; Vol. 269; p 329.
  • American Chemical Society (1988-present)
  • Councilor for the Alabama Local Section of the American Chemical Society (2010-present)
Even though I am not an advisor, I do attend and help publicize activities by the UAB Student Affiliate of the American Chemical Society.