Computational Development of Trimetallic Cyclotrimers for Gas-Filtration Applications through Non-Covalent Interactions
Description:
Photophysical properties of an array of various polyaromatic hydrocarbons were benchmarked with B3LYP, M06 and B97D methods coupled with Pople and CEP-31G(d) basis sets. Results from the benchmark show the importance of diffuse basis sets when modeling the electronic properties of highly conjugated systems and provide qualitative reliable accuracy with certain levels of theory. B97D and M06 are applied to modeling pyrene adducts governed by non-covalent interactions in both gaseous and condense…
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Date:
December 2019
Creator:
Williams, Christopher M.
Partner:
UNT Libraries