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Title:Structure And Internal Motions Of The Propargyl Alcohol-water Complex
Author(s):Gnanasekar, Sharon Priya
Contributor(s):Arunan, Elangannan
Subject(s):Structure determination
Abstract:The rotational spectra of the propargyl alcohol (PA)–water complex has been studied using a pulsed nozzle Fourier transform microwave spectrometer. PA is multifunctional molecule having a hydroxyl group and an acetylenic moiety. We have observed a cyclic hydrogen bonded structure. The alcohol donates an H-bond to water and the acetylenic moiety accepts a weak O-H-$\pi$ H-bond from water. Calculations show that the two lowest energy structures have this same structural motif and differ only in the position of the non-bonded H atom of water. Several isotopic substitutions were carried out to ascertain the position of the non-bonded hydrogen of H$_{2}$O. Rotational spectroscopy helps to differentiate between these two similar structures. Splitting of the rotational transitions was also observed, indicating the presence of internal motions of the H$_{2}$O fragment. The observed global minimum structure is compared with earlier results from IR spectroscopy in matrix\footnote{Saini, J.; Viswanathan, K. S. J. Mol. Struct. 2016, 1118, 147–156.} and helium nanodroplet\footnote{Mani, D.; Pal, N.; Smialkowski, M.; Beakovic, C.; Schwaab, G.; Havenith, M. Phys. Chem. Chem. Phys. 2019, 21, 20582–20587.}. We also compare the global minima of several alcohol-water complexes to understand the donor-acceptor capabilities of the OH groups in alcohol-water complexes.
Issue Date:2021-06-24
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/111208
Date Available in IDEALS:2021-09-24


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