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 Title: Cold Ion Spectroscopy Of B12 Derivatives: Stretching The Limits Of Theoretical Interpretation Author(s): Chen, Peter Contributor(s): Miloglyadova, Larisa; Tsybizova, Alexandra Subject(s): Non-covalent interactions Abstract: Aryl-corrins is a class of B$_{12}$ derivatives that embodies “antivitamin” properties and represents a biologically important class of compounds that hence demands investigation. In our previous study, we experimentally determined bond strength in a series of aryl-corrins by the threshold CID experiments and compared these BDE’s with those calculated with DFT.[1] We found that the computed BDEs were very much dependent on the chosen structure. Given that aryl-cobinamides have many side chains that increase their conformational space, and that the question of a specific structure, measured in the gas phase was important for further evaluation of our T-CID experiment, we proceeded to analyze structural properties of arylcobinamides using CIVP spectroscopy. We explored BOMD simulations with the semi-empirical GFN-xTB methods[2-3] for interpretation of experimental spectra in these conformationally flexible systems. \newline References: \newline [1] A. Tsybizova, C. Brenig, C. Kieninger, B. Kräutler, and P. Chen, Chem. Eur. J., in press. (DOI: 10.1002/chem.202004589) \newline [2] S. Grimme, C. Bannwarth, and P. Shushkov, J. Chem. Theory Comput. 13, 1989 (2017). \newline [3] C. Bannwarth, S. Ehlert, and S. Grimme, J. Chem. Theory Comput. 15, 1652 (2019). Issue Date: 2021-06-24 Publisher: International Symposium on Molecular Spectroscopy Genre: Conference Paper / Presentation Type: Text Language: English URI: http://hdl.handle.net/2142/111236 Date Available in IDEALS: 2021-09-24
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