CHARACTERISATION OF THE MOLECULAR GEOMETRY OF 2-ETHYLFURAN···H₂O BY MICROWAVE SPECTROSCOPY

Cummings, Charlotte

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Description

Title

CHARACTERISATION OF THE MOLECULAR GEOMETRY OF 2-ETHYLFURAN···H₂O BY MICROWAVE SPECTROSCOPY

Author(s)

Cummings, Charlotte

Contributor(s)

Walker, Nick

Issue Date

2023-06-21

Keyword(s)

Clusters/Complexes

Abstract

Microwave spectroscopy is a powerful technique for the study of weakly bound complexes formed between aromatic/heteroaromatic rings and other small molecules. However, there has been limited studies of binary complexes formed between alkyl-substituted heteroaromatic rings and water. The rotational spectrum of 2-ethylfuran···H₂O was recorded while probing a gaseous mixture of 2-ethylfuran, water and an inert carrier gas (argon or neon) using Chirped Pulse Fourier Transform Microwave (CP-FTMW) spectroscopy. Microwave spectra of five isotopologues of this complex have been assigned and analysed to determine rotational constants (A₀, B₀, C₀) and centrifugal distortion constants (DJ , DJK, d₁). A previous microwave spectroscopy studyᵃ identified two conformations (Cs and C₁) of 2-ethylfuran in a helium supersonic expansion. The Cs conformation is planar, with the ethyl group lying coplanar with the ring, while the ethyl group in the C₁ conformation is tilted out of the plane of the ring. The analysis of the molecular geometry of the monohydrate complex has revealed that the binary complex is formed with the C₁ conformation of 2-ethylfuran only and is stabilised by a primary OW -H···O hydrogen bond. Additionally, non-covalent interaction (NCI) and natural bond orbital (NBO) analysis have revealed the presence of additional weak interactions between the oxygen atom of the water molecule and the ethyl group. Preliminary results of 2-ethylimidazole···H₂O and 2-ethylthiazole···H₂O will also be discussed.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Handle URL

https://hdl.handle.net/2142/122355

DOI

https://doi.org/10.15278/isms.2023.6901

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