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Title:MICROWAVE SPECTROSCOPY OF THE 2-METHYLAMINOETHANOL-WATER COMPLEX
Author(s):Marasinghe, Dinesh
Contributor(s):Tubergen, Michael ; VALENTE, DYLAN S
Subject(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.
Issue Date:23-Jun-20
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/107549
Date Available in IDEALS:2020-06-26


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