THE H2O-CH3F COMPLEX: A COMBINED MICROWAVE AND INFRARED SPECTROSCOPIC STUDY SUPPORTED BY STRUCTURE CALCULATIONS

Arunan, Elangannan

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Description

Title

THE H2O-CH3F COMPLEX: A COMBINED MICROWAVE AND INFRARED SPECTROSCOPIC STUDY SUPPORTED BY STRUCTURE CALCULATIONS

Author(s)

Arunan, Elangannan

Contributor(s)

• Pirali, Olivier
• Huet, T.R.
• Asselin, Pierre
• Soulard, Pascale
• Georges, Robert
• Goubet, Manuel
• Gnanasekar, Sharon Priya

Issue Date

25-Jun-15

Keyword(s)

Mini-symposium: Accelerator-Based Spectroscopy

Abstract

The H$_{2}$O-CH$_{3}$F complex could have two geometries, one with a hydrogen bond and one with the newly proposed carbon bondfootnote{ Mani, D; Arunan, E. Phys. Chem. Chem. Phys. 2013, 15, 14377.}. While in general carbon bonds are weaker than hydrogen bonds, this complex appears to have comparable energies for the two structures. Infrared (IR) and microwave (MW) spectroscopic measurements using, respectively, the Jet-AILES apparatusfootnote{ Cirtog, M; Asselin, P; Soulard, P; Tremblay, B; Madebene, B; Alikhani, M. E; Georges, R; Moudens, A; Goubet, M; Huet, T.R; Pirali, O; Roy, P. J. Phys. Chem. A. 2011, 115, 2523} and the FTMW spectrometer at the PhLAM laboratoryfootnote{ Kassi, S; Petitprez, D; Wlodarczak, G. J. Mol. Struct. 2000, 517-518, 375}, have been carried out to determine the structure of this complex. The IR spectrum shows the formation of the CH$_{3}$F- H$_{2}$O hydrogen bonded complex and small red-shifts in OH frequency most probably due to (CH$_{3}$F)$_{m}$-(H$_{2}$O)$_{n}$ clusters. Noticeably, addition of CH$_3$F in the mixture promotes the formation of small water clusters. Preliminary MW spectroscopic measurements indicate the formation of the hydrogen bonded complex. So far, we have no experimental evidence for the carbon bonded structure. However, calculations of the Ar-CH$_{3}$F complex show three energetically equivalent structures: a T-shape, a �fluorine� bond and a carbon bond. The MW spectrum of the (Ar)$_{n}$-CH$_{3}$F complexes is currently under analysis.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

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