Presentation Title

Tautomerization of Acetophenones on Pt(111)

Faculty Mentor

Micheal Groves

Start Date

23-11-2019 10:00 AM

End Date

23-11-2019 10:45 AM

Location

239

Session

poster 3

Type of Presentation

Poster

Subject Area

physical_mathematical_sciences

Abstract

For this project, we are trying to understand the way to produce chiral molecules on non-chiral surfaces using chiral transfer complexes. Acetophenone is a template molecule to understand the chiral transfer process. When acetophenone is placed on a Pt (111) slab it undergoes a tautomerization between its keto form to an enol form. We are using density functional theory with an optB88 van der Waals exchange-correlation functional to map out the potential energy surface between enol and ketone. Based on our calculations, we have found that the pathway between the ketone and enol forms might pass through an intermediate where the molecule has three hydrogens on the methyl group, as well as one on the oxygen atom. This form, called the all hydrogenated form has the overall lowest potential energy making it the more favorable form. We will discuss this and other potential tautomerization pathways.

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Nov 23rd, 10:00 AM Nov 23rd, 10:45 AM

Tautomerization of Acetophenones on Pt(111)

239

For this project, we are trying to understand the way to produce chiral molecules on non-chiral surfaces using chiral transfer complexes. Acetophenone is a template molecule to understand the chiral transfer process. When acetophenone is placed on a Pt (111) slab it undergoes a tautomerization between its keto form to an enol form. We are using density functional theory with an optB88 van der Waals exchange-correlation functional to map out the potential energy surface between enol and ketone. Based on our calculations, we have found that the pathway between the ketone and enol forms might pass through an intermediate where the molecule has three hydrogens on the methyl group, as well as one on the oxygen atom. This form, called the all hydrogenated form has the overall lowest potential energy making it the more favorable form. We will discuss this and other potential tautomerization pathways.