Microwave measurements and structure calculations for a glyoxylic acid – Water complex

Adam M. Daly; Rhett P. Hill; Myla G. Gonzalez; Stephen G. Kukolich

doi:10.1016/j.jms.2023.111862

Microwave measurements and structure calculations for a glyoxylic acid – Water complex

Adam M. Daly, Rhett P. Hill, Myla G. Gonzalez, Stephen G. Kukolich

Research output: Contribution to journal › Article › peer-review

Abstract

The microwave spectra for a hydrogen-bonded trans-2 glyoxylic acid–water complex were measured in the 6–16 GHz frequency range using two Flygare-Balle type pulsed beam Fourier transform microwave (FTMW) spectrometers. The rotational constants for the dimer were determined to have the following values: A = 9384.2354(31), B = 1707.63973(73), and C = 1447.44879(56) MHz. The hydrogen bonded structures and rotational constants were calculated for the lowest energy dimglyoxylic acid - water using DFT, MP2 and CCSD calculations with various basis sets. The B3LYP/aug-cc-PVQZ-DG3 calculations yielded rotational constants of A = 9393.59, B = 1713.76, and C = 1453.23 MHz, in very good agreement with experimental values. The calculations show two feasible tunneling motions involving hydrogen atoms in this complex.

Original language	English (US)
Article number	111862
Journal	Journal of Molecular Spectroscopy
Volume	399
DOIs	https://doi.org/10.1016/j.jms.2023.111862
State	Published - Jan 2024
Externally published	Yes

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Spectroscopy
Physical and Theoretical Chemistry

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10.1016/j.jms.2023.111862

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title = "Microwave measurements and structure calculations for a glyoxylic acid – Water complex",

abstract = "The microwave spectra for a hydrogen-bonded trans-2 glyoxylic acid–water complex were measured in the 6–16 GHz frequency range using two Flygare-Balle type pulsed beam Fourier transform microwave (FTMW) spectrometers. The rotational constants for the dimer were determined to have the following values: A = 9384.2354(31), B = 1707.63973(73), and C = 1447.44879(56) MHz. The hydrogen bonded structures and rotational constants were calculated for the lowest energy dimglyoxylic acid - water using DFT, MP2 and CCSD calculations with various basis sets. The B3LYP/aug-cc-PVQZ-DG3 calculations yielded rotational constants of A = 9393.59, B = 1713.76, and C = 1453.23 MHz, in very good agreement with experimental values. The calculations show two feasible tunneling motions involving hydrogen atoms in this complex.",

author = "Daly, {Adam M.} and Hill, {Rhett P.} and Gonzalez, {Myla G.} and Kukolich, {Stephen G.}",

note = "Publisher Copyright: {\textcopyright} 2023 Elsevier Inc.",

year = "2024",

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doi = "10.1016/j.jms.2023.111862",

language = "English (US)",

volume = "399",

journal = "Journal of Molecular Spectroscopy",

issn = "0022-2852",

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TY - JOUR

T1 - Microwave measurements and structure calculations for a glyoxylic acid – Water complex

AU - Daly, Adam M.

AU - Hill, Rhett P.

AU - Gonzalez, Myla G.

AU - Kukolich, Stephen G.

PY - 2024/1

Y1 - 2024/1

N2 - The microwave spectra for a hydrogen-bonded trans-2 glyoxylic acid–water complex were measured in the 6–16 GHz frequency range using two Flygare-Balle type pulsed beam Fourier transform microwave (FTMW) spectrometers. The rotational constants for the dimer were determined to have the following values: A = 9384.2354(31), B = 1707.63973(73), and C = 1447.44879(56) MHz. The hydrogen bonded structures and rotational constants were calculated for the lowest energy dimglyoxylic acid - water using DFT, MP2 and CCSD calculations with various basis sets. The B3LYP/aug-cc-PVQZ-DG3 calculations yielded rotational constants of A = 9393.59, B = 1713.76, and C = 1453.23 MHz, in very good agreement with experimental values. The calculations show two feasible tunneling motions involving hydrogen atoms in this complex.

AB - The microwave spectra for a hydrogen-bonded trans-2 glyoxylic acid–water complex were measured in the 6–16 GHz frequency range using two Flygare-Balle type pulsed beam Fourier transform microwave (FTMW) spectrometers. The rotational constants for the dimer were determined to have the following values: A = 9384.2354(31), B = 1707.63973(73), and C = 1447.44879(56) MHz. The hydrogen bonded structures and rotational constants were calculated for the lowest energy dimglyoxylic acid - water using DFT, MP2 and CCSD calculations with various basis sets. The B3LYP/aug-cc-PVQZ-DG3 calculations yielded rotational constants of A = 9393.59, B = 1713.76, and C = 1453.23 MHz, in very good agreement with experimental values. The calculations show two feasible tunneling motions involving hydrogen atoms in this complex.

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DO - 10.1016/j.jms.2023.111862

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VL - 399

JO - Journal of Molecular Spectroscopy

JF - Journal of Molecular Spectroscopy

M1 - 111862

ER -

Microwave measurements and structure calculations for a glyoxylic acid – Water complex

Abstract

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