MICROWAVE SPECTROSCOPY OF THE 2-METHYLAMINOETHANOL-WATER COMPLEX

Marasinghe, Dinesh

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https://hdl.handle.net/2142/107549 Copy

Description

Title

MICROWAVE SPECTROSCOPY OF THE 2-METHYLAMINOETHANOL-WATER COMPLEX

Author(s)

Marasinghe, Dinesh

Contributor(s)

Tubergen, Michael ; VALENTE, DYLAN S

Issue Date

23-Jun-20

Keyword(s)

Clusters/Complexes

Abstract

The rotational spectrum of the 2-methylaminoethanol-water (2MAE-water) complex has been observed using a cavity based Fourier-transform microwave spectrometer in the range of 10-19 GHz. 2MAE exists in \textit{trans} and \textit{gauche} conformations\footnote{R. E. Penn and L. W. Buxton, \textit{J. Mol. Spectrosc.} \textbf{56}, 229-238 (1975).}$^,$\footnote{C. Calabrese, A. Maris, L. Evangelisti, A. Piras, V. Parravicini and S. Melandri, \textit{Front. Chem.} \textbf{6:25} (2018).}$^,$\footnote{Y. Liu, C.A. Rice and M.A. Suhm, \textit{Can. J. Chem.} \textbf{82}, 1006-1012 (2004).}. We modeled 10 possible conformers of the 2MAE-water complex, five trans and five gauche conformers, using ab initio calculations (MP2/6-311++G(d,p)). 14 rotational transitions were fit to Watson's \textit{A}-reduced Hamiltonian: A=3368.02 MHz, B=2282.60 MHz, and C=1538.00 MHz. \textit{$^{14}$}\textit{N} nuclear quadrupole hyperfine splittings were resolved, and the 38 hyperfine components were fit to $ \chi$$_{aa}$ = 1.543(7) MHz and $ \chi$$_{bb}$ = -1.083(25) MHz. The measured spectrum is assigned to the lowest energy model structure of the complex, which has two intermolecular hydrogen bonds: from hydroxyl group to water and from water to the methylamino group. The structure of 2MAE-water is compared with 2-aminoethanol-water (2AE-water) and 2-methoxyethylamine-water (2MEA-water) complexes.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

English

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http://hdl.handle.net/2142/107549

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