Microwave Spectrum of Hexafluoroisopropanol and Torsional Behavior of Molecules with a CF3–C–CF3 Group

Shahi, Abhishek ; Arunan, Elangannan (2015) Microwave Spectrum of Hexafluoroisopropanol and Torsional Behavior of Molecules with a CF3–C–CF3 Group The Journal of Physical Chemistry A, 119 (22). pp. 5650-5657. ISSN 1089-5639

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Official URL: http://doi.org/10.1021/acs.jpca.5b03240

Related URL: http://dx.doi.org/10.1021/acs.jpca.5b03240

Abstract

This paper presents the first microwave spectroscopic investigation on hexafluoroisopropanol (HFIP). A pulsed nozzle Fourier transform microwave spectrometer has been used to determine the rotational constants for HFIP as A = 2105.12166(18) MHz, B = 1053.99503(12) MHz, and C = 932.33959(13) MHz. In addition, five isotopologues of HFIP have been observed experimentally to determine the accurate structure of HFIP. The observed spectrum could be assigned to the most stable conformer of HFIP, called antiperiplanar. Available spectroscopic information and ab initio calculations on five prototype molecules helped in exploring the torsional behavior of molecules having a CF3-C-CF3 group. Two-dimensional potential energy surfaces have been analyzed for all molecules, which explained the presence/absence of doubling in the rotational transitions. With the help of natural bond orbital (NBO) analysis, reasons for the conformational preference of HFIP have been explained.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society
ID Code:131051
Deposited On:02 Dec 2022 09:02
Last Modified:02 Dec 2022 09:02

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