Aryl-corrins is a class of B12 derivatives that embodies “antivitamin” properties and represents a biologically important class of compounds that hence demands investigation. In our 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 methods2,3 for interpretation of experimental spectra in these conformationally flexible systems.

Gas-phase investigation of B12 derivatives: Stretching the limits of theoretical interpretation

ACS Spring 2022

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