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NameMiss Rotanya Bryan
Organization or InstitutionFlorida Gulf Coast University
TopicComputational Chemistry
Title

Computational studies of hydrogen binding to corannulene

Author(s)

Rotanya Bryan and Dr. Daniel Lambrecht.

Author Institution(s)

Florida Gulf Coast University

Abstract

Corannulene (C20H10) is an example of a Buckybowl, a bowl-shaped molecule that shows promise for the capture of gaseous compounds. Assisted by its convex shape, corannulene has the ability to bind even those adsorbates that typically are only weakly interacting with other molecules, such as molecular hydrogen. This ability could be used for example for hydrogen storage applications. The objective of this computational study is to investigate the impact of derivatization on corannulene’s abilities to bind hydrogen. Derivatives of corannulene were constructed using the Avagadro program package and the MOPAC semiempirical quantum chemistry package was used to estimate the binding energies between a hydrogen molecule and the corannulene derivatives. Results of this study indicate that derivatives of corannulene with halogenated alkyl substituents significantly enhance hydrogen binding energies up to about an order of magnitude. This enhancement is instructional in demonstrating the potential of corannulene as a tunable gas adsorber and promising for potential applications in hydrogen capture and storage.