MONOETHANOLAMINE-(H2O)N, N=1-7, AND -(CO2)M, M=1-4, CLUSTERS CHARACTERIZED BY ROTATIONAL SPECTROSCOPY

Xie, Fan

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Description

Title

MONOETHANOLAMINE-(H2O)N, N=1-7, AND -(CO2)M, M=1-4, CLUSTERS CHARACTERIZED BY ROTATIONAL SPECTROSCOPY

Author(s)

Xie, Fan

Contributor(s)

• Schnell, Melanie
• Pinacho, Pablo
• Sun, Wenhao

Issue Date

2023-06-20

Keyword(s)

Clusters/Complexes

Abstract

In this study, we present the structures of MEA-H2O and MEA-CO2 complexes identified in pulsed jet expansion using the broadband chirped-pulse Fourier transform microwave (CP-FTMW) spectroscopy COMPACT that operated in the 2-18 GHz range[1]. We reveal the microhydration processes of MEA from these observed MEA-H2O clusters and show that the structures of MEA-(H2O)n are closely analogous to the pure water clusters (H2O)n+2. For example, the MEA monohydrate, dihydrate, and trihydrate adopt cyclic topologies similar to water trimer, tetramer, and pentamer, respectively. With four water molecules participating, we identified two isomers of MEA-(H2O)4, named Cage and Prism. In the observed MEA-H2O clusters, the intramolecular OH-NH2 H-bond of MEA is broken to form an energetically favorable intermolecular H-bond with water. In contrast, without the presence of water, CO2 is unable to break the intramolecular H-bond based on the observed MEA-CO2 complexes[2]. Interestingly, we discovered that the OH lone pair-CO2 interaction has higher energetic priority than the NH2 lone pair-CO2 interaction, which is in sharp contrast to the results from aqueous solutions. How would the CO2 bind to MEA with the presence of a few water molecules? A short discussion on the topic will be made based on what we learned from the observed structures of MEA-H2O and MEA-CO2.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Handle URL

https://hdl.handle.net/2142/122548

DOI

https://doi.org/10.15278/isms.2023.7029

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