View in EDS

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

Saved in:
Bibliographic Details
Title: Microwave measurements and structure calculations for a glyoxylic acid – Water complex.
Authors: Daly, Adam M.1 (AUTHOR), Hill, Rhett P.1 (AUTHOR), Gonzalez, Myla G.1 (AUTHOR), Kukolich, Stephen G.1 (AUTHOR) kukolich@arizona.edu
Source: Journal of Molecular Spectroscopy. Jan2024, Vol. 399, pN.PAG-N.PAG. 1p.
Subjects: Microwave measurements, Hydrogen atom, Fourier transforms, Hydrogen bonding, Water use
Abstract: [Display omitted] • The first microwave spectra are reported for a glyoxylic acid–water complex. • Extensive high level calculations are reported and compared for 2 structures. • Calculated rotational constants agree very well with the experimental values. • Discussion of two feasible tunneling paths. 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. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Molecular Spectroscopy is the property of Academic Press Inc. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
Description
Abstract:[Display omitted] • The first microwave spectra are reported for a glyoxylic acid–water complex. • Extensive high level calculations are reported and compared for 2 structures. • Calculated rotational constants agree very well with the experimental values. • Discussion of two feasible tunneling paths. 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. [ABSTRACT FROM AUTHOR]
ISSN:00222852
DOI:10.1016/j.jms.2023.111862