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Rotational spectra of propargyl alcohol dimer: A dimer bound with three different types of hydrogen bonds

Mani, Devendra and Arunan, E (2014) Rotational spectra of propargyl alcohol dimer: A dimer bound with three different types of hydrogen bonds. In: JOURNAL OF CHEMICAL PHYSICS, 141 (16).

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Official URL: http://dx.doi.org/ 10.1063/1.4898378


Pure rotational spectra of the propargyl alcohol dimer and its three deuterium isotopologues have been observed in the 4 to 13 GHz range using a pulsed-nozzle Fourier transform microwave spectrometer. For the parent dimer, a total of 51 transitions could be observed and fitted within experimental uncertainty. For two mono-substituted and one bi-substituted deuterium isotopologues, a total of 14, 17, and 19 transitions were observed, respectively. The observed rotational constants for the parent dimer A = 2321.8335(4) MHz, B = 1150.4774(2) MHz, and C = 1124.8898(2) MHz] are close to those of the most stable structure predicted by ab initio calculations. Spectra of the three deuterated isotopologues and Kraitchman analysis positively confirm this structure. Geometrical parameters and ``Atoms in Molecules'' analysis on the observed structure reveal that the two propargyl alcohol units in the dimer are bound by three different types of hydrogen bonds: O-H center dot center dot center dot O, O-H center dot center dot center dot pi, and C-H center dot center dot center dot pi. To the best of our knowledge, propargyl alcohol seems to be the smallest molecule forming a homodimer with three different points of contact. (C) 2014 AIP Publishing LLC.

Item Type: Journal Article
Additional Information: Copyright for this article belongs to the AMER INST PHYSICS, CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 20 Dec 2014 05:29
Last Modified: 20 Dec 2014 05:29
URI: http://eprints.iisc.ac.in/id/eprint/50482

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