Hydrogen bonding in the monohydrated complexes of trimethylene oxide, sulfide and selenide: a rotational spectroscopic and theoretical investigation

Silva, Weslley G.D.P.

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https://hdl.handle.net/2142/107425 Copy

Description

Title

Hydrogen bonding in the monohydrated complexes of trimethylene oxide, sulfide and selenide: a rotational spectroscopic and theoretical investigation

Author(s)

Silva, Weslley G.D.P.

Contributor(s)

van Wijngaarden, Jennifer

Issue Date

2020-06-22

Keyword(s)

Non-covalent interactions

Date of Ingest

2020-06-26T03:04:21Z

Abstract

The monohydrated complexes of trimethylene oxide and sulfide were investigated in the gas phase using Fourier transform microwave spectroscopy (8-18 GHz) aided by quantum mechanical calculations. In the assigned trimethylene oxide-water complex, the water subunit binds exclusively to the oxygen atom of the ring via a OH…O hydrogen bond (HB). In the sulfur containing complex, in addition to the primary OH…S HB, a secondary CH…O interaction is observed. The experimental results for the sulfur analog are consistent with the predictions from both \textit{ab initio} and density functional theory (DFT) calculations with the aug-cc-pVTZ basis set whereas for the oxygen analog, both planar and puckered ring configurations are possible depending on the level of theory. Our experimental data aligns better with the results from DFT calculations which predict the trimethylene oxide ring to adopt a planar configuration in the complex. The nature and strength of the HBs are studied in detail using topological and energy decomposition analyses. Comparisons are also made computationally with the selenium analog to evaluate the characteristics of the HB along the chalcogen series. The results show that the HBs formed by these rings with water are mostly electrostatic and dispersive in nature and that the HB strength decreases from oxygen to selenium.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Genre of Resource

Conference Paper / Presentation

Language

eng

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http://hdl.handle.net/2142/107425

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