Virtual Winter School on Computational Chemistry
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Department of Chemistry, Georgia State University, Atlanta, GA 30303, USA
UV-visible and photoelectron spectroscopy are powerful tools for probing the structure ofmatter from the subatomic to the bulk scale. The experimental spectra are generallyplotted using two properties: energies and absorption strength (the latter typically reportedas molar attenuation coefficients or cross sections). Energies and transition strengthscould also be predicted from first principles with quantum chemical methods. In the gasphase, experiments and computations can be reconciled when the appropriate quantumchemical methods are used. In the condensed phase, however, experimental spectra areshifted and broadened by intermolecular interactions that complicate the comparisonbetween theory and computations. At the same time, the condensed-phase spectraencode potential important information about these intermolecular interactions and howthey modulate a solute’s electronic structure. The first part of the presentation will coverthe basics of computational spectroscopy, and discuss how computed energies andintensities can be compared with experimental ones. The second part of the presentationwill bring the computations into the condensed phase with hybrid quantum chemical /molecular mechanical (QM/MM) models, which can be used to understand the effect of asolvent (or a protein host) on the spectroscopic properties of a solute (or cofactor).
1. Gozem, S.; Krylov, A.I. The ezSpectra suite: An easy‐to‐use toolkit forspectroscopy modeling. WIREs Comp. Mol. Sci. e1546. 2021.2. Tarleton, A.; Garcia-Alvarez, J.; Wynn, A.; Awbrey, C.; Roberts, T.; Gozem, S.OS100: A Benchmark Set of 100 Digitized UV-Visible Spectra and DerivedExperimental Oscillator Strengths. ChemRxiv 2021. This content is a preprint andhas not been peer-reviewed.3. Dratch, B.D.; Orozco-Gonzalez, Y.; Gadda, G.; Gozem, S. The Ionic AtmosphereEffect on the Absorption Spectrum of a Flavoprotein: A Reminder to ConsiderSolution Ions. J. Phys. Chem. Lett. 12 (34), 8384–8396. 2021.4. Orozco-Gonzalez, Y.; Kabir, M.P.; Gozem, S. Electrostatic Spectral Tuning Mapsfor Biological Chromophores. J. Phys. Chem. B. 148, 4813—4824. 2019.
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