Microwave Spectrum Of Acetic Difluoroacetic Anhydride

Belmont, Kaitlyn

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https://hdl.handle.net/2142/116661 Copy

Description

Title

Microwave Spectrum Of Acetic Difluoroacetic Anhydride

Author(s)

Belmont, Kaitlyn

Contributor(s)

• Leopold, Kenneth R.
• Love, Nathan

Issue Date

2022-06-22

Keyword(s)

Conformers and isomers

Abstract

The rotational spectrum of acetic difluoroacetic anhydride, (CH$_{3}$COOCOCHF$_{2}$) was recorded by microwave spectroscopy and the A and E internal rotor states of the methyl group were analyzed. The A state was easily assigned using the assignment/fitting program DAPPERS, and a combined fit for the A and E state transitions was performed using XIAM. The fitted internal rotation barrier of the methyl group was determined to be 252.646(19) cm$^{-1}$. Using the M06-2X/6-311++G(d,p) level of theory, one non-planar cis conformer and two non-planar trans conformers of the anhydride were predicted. Agreement between theoretical and experimental rotational constants indicate that the non-planar trans conformer with the difluoromethyl alpha hydrogen participating in a hydrogen bond with a C=O oxygen is the form observed. The differences in the hydrogen bonding ability of the alpha hydrogens in the CH$_{3}$ and CHF$_{2}$ groups are a result of the differences in electron density.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Handle URL

https://hdl.handle.net/2142/116661&&

DOI

https://doi.org/10.15278/isms.2022.WL02

Copyright and License Information

Copyright 2022 held by the authors

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