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Microwave spectrum and structure of a glyoxylic acid – formic acid complex☆.

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Title: Microwave spectrum and structure of a glyoxylic acid – formic acid complex☆.
Authors: Daly, Adam M.1 (AUTHOR), Kukolich, Stephen G.1 (AUTHOR) kukolich@arizona.edu
Source: Journal of Molecular Spectroscopy. May2023, Vol. 395, pN.PAG-N.PAG. 1p.
Subjects: Formic acid, Binding energy, Acids, Fourier transforms, Hydrogen bonding, Dimers
Abstract: [Display omitted] • The first microwave spectra are reported for a second isomer of the glyoxylic acid - formic acid complex. • Extensive high level calculations are reported and compared for 3 structures. • Calculated rotational constants agree well with the experimental values. • An analysis of energies and binding energies for 3 glyoxylic acid - formic acid complexes is given. The microwave spectrum of a second doubly hydrogen-bonded glyoxylic acid - formic acid hydrogen-bonded complex was measured in the 6–12 GHz frequency range using two Flygare-Balle type pulsed beam Fourier transform microwave (FTMW) spectrometers. The rotational constants were determined to have the following values: A = 4113.081(4), B = 1026.9957(5), and C = 822.9584(6) MHz. The doubly hydrogen bonded structures and rotational constants were calculated for the lowest energy dimers of glyoxylic acid - formic acid using DFT and MP2 calculations with various basis sets. M11/ def2QZVPP calculations for the third lowest energy dimer yielded rotational constants of A = 4248.7, C = 1031.4, and C = 829.9 MHz, in good agreement with experimental values. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:[Display omitted] • The first microwave spectra are reported for a second isomer of the glyoxylic acid - formic acid complex. • Extensive high level calculations are reported and compared for 3 structures. • Calculated rotational constants agree well with the experimental values. • An analysis of energies and binding energies for 3 glyoxylic acid - formic acid complexes is given. The microwave spectrum of a second doubly hydrogen-bonded glyoxylic acid - formic acid hydrogen-bonded complex was measured in the 6–12 GHz frequency range using two Flygare-Balle type pulsed beam Fourier transform microwave (FTMW) spectrometers. The rotational constants were determined to have the following values: A = 4113.081(4), B = 1026.9957(5), and C = 822.9584(6) MHz. The doubly hydrogen bonded structures and rotational constants were calculated for the lowest energy dimers of glyoxylic acid - formic acid using DFT and MP2 calculations with various basis sets. M11/ def2QZVPP calculations for the third lowest energy dimer yielded rotational constants of A = 4248.7, C = 1031.4, and C = 829.9 MHz, in good agreement with experimental values. [ABSTRACT FROM AUTHOR]
ISSN:00222852
DOI:10.1016/j.jms.2023.111808