Phone: (657) 278-5214
Phone: (657) 278-2357
Andrew PetitAssociate Professor Physical and Theoretical Chemistry & Graduate Program Advisor
The Petit lab is a theoretical chemistry lab that is focused on using modern computational tools as a means of answering fundamental questions about what happens after molecules absorb light and become excited. Current specific research projects include:
Understanding the Physical Organic Chemistry of Reactive Intermediates
We use modern density functional approaches to develop a mechanistic understanding of reactions involving reactive intermediates that are generated through photochemistry. One aspect of this is a collaboration with the de Lijser laboratory at CSUF where we are mapping out the connection between the molecular structure of oxime and oxime ether radical cations and their reactivity towards cyclization. The understanding obtained through this study has the potential to lead to a new, environmentally friendly synthetic route towards heterocycles, compounds that are commonly found in pharmaceuticals, pesticides, and dyes. Another area of interest is in identifying the light-driven mechanism through which aryldiazoacetates react with alcohols.
Developing Structure-Photochemical Function Relationships in Photobases
Photobases are molecules that are transformed from weak bases into strong bases after absorbing light and becoming electronically excited. 5-aminoquinoline, for example, has its Kb increase from 2.45x10-9 to 79.43 after absorbing light, an increase by over 10 orders of magnitude! Our group is applying density functional theory towards understanding how changing the molecular structure of photobases affects their photochemical properties, specifically photobasicity, excitation energy, and propensity to undergo intersystem crossing. This work has the potential to influence the design of new photocatalysts.
Studying Fundamental Photochemistry of Atmospherically Relevant Molecules
In collaboration with the Nathan Kidwell’s research group at the College of William and Mary, we aim to better understand the photochemistry of atmospherically relevant systems. Part of this work focuses on components of brown carbon aerosol particles, collections of molecules in the atmosphere that contain organics which absorb visible and ultraviolet light. Brown carbon aerosol particles contribute to the global climate through their interaction with solar light as well as atmospheric chemistry through photochemical reactions. Another part of this work involves understanding the mechanisms for energy transfer and/or chemical reaction between electronically excited NO and other atmospherically relevant molecules such as CO, H2O, CO2 C2H2, and O2. This latter study provides new insights into fundamental photochemical processes that influence a common experimental approach for detecting and quantifying NO.
Use of Computational Chemistry and Simulations to Help Students Visualize Abstract Ideas
We are broadly interested in developing activities that use computational chemistry and simulations to help students visualize abstract ideas and draw connections between the macroscopic and microscopic properties of matter. We have developed a series of activities for physical and inorganic chemistry to help students understand key concepts in molecular orbital theory and spectroscopy. These activities also expose students to modern computational chemistry by requiring them to setup input files, run the calculations, and interpret the results. We have also developed a series of activities for physical chemistry focused on illustrating ideas involving statistical mechanics and thermodynamics.
Postdoctoral- University of Pennsylvania with Professor Joseph E. Subotnik
Ph.D. in Chemical Physics at The Ohio State University under Professor Anne B. McCoy
B.S. in Chemistry and B.A. in Physics from the University of Pittsburgh
Publications with CSUF Student Coauthors
More publications available on Google Scholar .
Guardado, J.S.; Urquilla, J. A.; Kidwell, N.M.; Petit, A.S. Reactive Quenching of NO (A2+) with H2O Leads to HONO: A Theoretical Analysis of the Reactive and Nonreactive Electronic Quenching Mechanisms, Phys. Chem. Chem. Phys., 2022, 24, 26717-26730. https://doi.org/10.1039/D2CP04214B
Gallardo, G.M.; Ventura, D.J.; Petit, A.S. Computationally Probing the Mechanism of the Blue-Light-Driven O-H Functionalization of Alcohols by Aryldiazoacetates: Photobasicity or Carbene Chemistry, J. Org. Chem., 2022, 87, 6212-6223. https://doi.org/10.1021/acs.joc.2c00442
Tran, T., Nguyen, A., Torres, D., Pham, M.T., Petit, A.S. Computational Investigation of Substituted Isoinodole N-Oxides through the Photo-oxidative Cyclization of 2’-Alkynylacetophenone Oximes, J. Org. Chem. 2021, 86, 15020-15032. https://doi.org/10.1021/acs.joc.1c01715
Guardado, J.S.; Hood, D.J.; Luong, K.; Kidwell, N.M.; Petit, A.S. Stereodynamic Control of Collision-Induced Nonadiabatic Dynamics of NO (A2Σ+) with H2, N2, and CO: Intermolecular Interactions Drive Collision Outcomes, J. Phys. Chem. A, 2021, 125, 8803-8815. https://doi.org/10.1021/acs.jpca.1c05653
Alamudun, S.F., Tanovitz, K., Espinosa, L., Fajardo, A., Galvan, J., Petit, A.S. Structure-Photochemical Function Relationships in the Photobasicity of Aromatic Heterocycles Containing Multiple Ring Nitrogen Atoms. J. Phys. Chem. A, 2021, 125, 13-24. https://dx.doi.org/10.1021/acs.jpca.0c07013
Evans, A.C., Petit, A.S., Guillen, S.G., Neukirch, A.J., Hoffmann, S.V., Jones, N.C. Chiroptical Characterization Tools for Asymmetric Small Molecules – Experimental and Computational Approaches for Electronic Circular Dichroism (ECD) and Anisotropy Spectroscopy, RSC Advances, 2021, 11 1635-1643. https://doi.org/10.1039/D0RA06832B
Kim, W.S., Espinoza, V.M., Abiad, A., Ko, M., Council, A., Nguyen, A., Marsalla, L., Lee, V., Tran, T., Petit, A.S., de Lijser, H.J.P. Mechanistic Investigation of the Formation of Isoindole N-Oxides in the Electron Transfer-Mediated Oxidative Cyclization of 2’-Alkynylacetophenone Oximes, J. Org. Chem. 2021, 86, 693-708. https://dx.doi.org/10.1021/acs.joc.0c02318
Blackshaw, K.J., Marracci, M., Korb, R.T., Quartey, N.-K., Ajmani, A.K., Hood, D. J., Abelt, C.J., Ortega, B.I., Luong, K., Petit, A.S., Kidwell, N.M. Dynamical Signatures from Competing Nonadiabatic Fragementation Pathways of S-Nitrosothiophenol, Phys. Chem. Chem. Phys., 2020, 22, 12187-12199. https://doi.org/10.1039/d0cp00941e
Alamudun, S.F., Tanovitz, K., Fajardo, A., Johnson, K., Pham, A., Jamshidi Araghi, T., Petit, A.S. Structure-Photochemical Function Relationships in Nitrogen-Containing Heterocyclic Aromatic Photobases Derived from Quinoline. J. Phys. Chem. A, 2020, 124, 13, 2537-2546 (2020). https://doi.org/10.1021/acs.jpca.9b11375
Ulloa, L.K., Kong, S., Vigil, A.M., Petit, A.S. Computational Investigation of Substituent Effects on the Formation and Intramolecular Cyclization of 2’-Arylbenzaldehyde and 2’-Arylacetophenone Oxime Ether Radical Cations, J. Org. Chem., 2019, 84, 22, 14659-14669. https://doi.org/10.1021/acs.joc.9b02240
Blackshaw, K.J., Ortega, B.I., Quartey, N.-K., Fritzeen, W.E., Korb, R.T., Ajmani, A.K, Mongomery, L., Marracci, M., Vanegas, G.G., Galvan, J., Sarvas, Z., Petit, A.S., Kidwell, N.M. Nonstatistical Dissociation Dynamics of Nitroaromatic Chromophores, J. Phys. Chem. A, 2019, 123, 19, 4262-4273 (2019). https://doi.org/10.1021/acs.jpca.9b02312
Spring 2023 Office Hours
Mon 12:30pm-1pm, Tue 9am-10am, Thur 1pm-2pm or by appointment.