Conformational Analysis Of Cyclobutanecarboxylic Acid

Lin, Wei

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https://hdl.handle.net/2142/116897 Copy

Description

Title

Conformational Analysis Of Cyclobutanecarboxylic Acid

Author(s)

Lin, Wei

Contributor(s)

• Fatehi, Shervin
• Carrillo, Michael J.
• Kukolich, Stephen G.
• Zhou, Zunwu
• Grubbs II, G. S.
• Moon, Nicole
• Isert, Joshua E.
• Salazar, Karla V.

Issue Date

2022-06-20

Keyword(s)

Structure determination

Abstract

There has been continued interest in the structure of substituted cyclobutanes. In this work, we measured the rotational spectrum of cyclobutanecarboxylicacid (CBCA) for the first time using a chirp-pulse and a cavity-based Fourier transform microwave spectrometers. To aid in our analysis of the spectrum, we performed potential energy surface scans at B3LYP/ aug-cc-pVTZ level in the ring–COOH dihedral angle of both equatorially- and axially-substituted CBCA. These scans revealed a unique local minimum and a shallow, symmetrical double-well at the global minimum, implying the existence of four distinct stable (yet facilely interconvertible) conformers. We re-optimized these conformers using both density functional theory and second-order Møller–Plesset perturbation theory with the aug-cc-pVTZ basis set and computed their relative energies, dipole moments, and rotational constants. We will present and discuss the corresponding assignments of features in the rotational spectrum.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Handle URL

https://hdl.handle.net/2142/116897

DOI

https://doi.org/10.15278/isms.2022.MI10

Copyright and License Information

Copyright 2022 held by the authors

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