ROTATIONAL SPECTROSCOPY OF THE PYRIMIDINE-CO₂ COMPLEX

Welsh, Blair

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https://hdl.handle.net/2142/122616 Copy

Description

Title

ROTATIONAL SPECTROSCOPY OF THE PYRIMIDINE-CO₂ COMPLEX

Author(s)

Welsh, Blair

Contributor(s)

• Zwier, Timothy S.
• Au, Kendrew
• Zhang, Angie

Issue Date

2023-06-21

Keyword(s)

Clusters/Complexes

Abstract

The looming threat of anthropogenic climate change has driven a significant amount of research into efficient methods of capturing and storing CO₂. Reversible capture mechanisms, such as those governed by weakly bound inter-molecular interactions, have been a mainstay of such research. To this end, the rotational spectrum of the pyrimidine (C₄H₄N₂)-CO₂ van der Waal’s complex has been measured using broadband chirped-pulse Fourier transform microwave (CP-FTMW) spectroscopy across a frequency range of 7.5 to 17.5 GHz, in an effort to investigate the viability of pyrimidine as an active site in CO₂ capture media. A preliminary fit of the spectrum indicates a structure whereby the lone pair of one of the nitrogen atoms is directed towards the CO₂ carbon atom, with the O=C=O axis lying in the plane of the pyrimidine moiety and approximately perpendicular to a line drawn through the corresponding nitrogen atom and the pyrimidine centre-of-mass. This is analogous to the structure of the pyridine-CO₂ complex, and in agreement with the structures predicted by DFT calculations performed at a wB97XD/6-311++G** level of theory, as well as previously published computational studies. The principal rotational constants produced by this fit are: A = 4070.9905(46) MHz, B = 859.4088(12) MHz and C = 710.01942(85) MHz.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Handle URL

https://hdl.handle.net/2142/122616

DOI

https://doi.org/10.15278/isms.2023.7126

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