University of Illinois Urbana-Champaign

Microwave Spectrum Of Acetic Difluoroacetic Anhydride

Belmont, Kaitlyn

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WL02_1.pptx
6178.pdf

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

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
Genre of Resource
Conference Paper / Presentation
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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Abstracts & Presentations - 2022 International Symposium on Molecular Spectroscopy PRIMARY