The conformation of the hydrogen bonded complex cyclohexene oxide⋯HCl: A rotational study |
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| Institution: | 1. Department of Physics, UP (PG) Autonomous College, Varanasi 221002, India;2. Lasers and Spectroscopy Laboratory, Department of Physics, Banaras Hindu University, Varanasi 221005, India;1. Department of Applied Chemistry, Faculty of Science and Engineering, Saga University, Honjo-machi 1, Saga-shi, Saga 840-8502, Japan;2. CEA/Saclay SCM, Bat. 125 91191, Gif-sur-Yvette, France;3. Institute of Material Chemistry and Engineering, Kyushu University, 6-1, Kasugakoen, Kasuga 816-8580, Japan;4. Chemistry Department, Loughborough University, Loughborough, Leicestershire, LE11 3TU, UK;5. Department of Chemistry, The University of Hull, Cottingham Road, Hull, Yorkshire, HU6 7RX, UK;1. Institute of Soil Research, University of Natural Resources and Life Sciences, Peter-Jordan-Strasse 82, A-1190 Vienna, Austria;2. Institute for Theoretical Chemistry, University of Vienna, Währinger-Strasse 17, A-1090 Vienna, Austria;3. Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, TX 79409-1061, USA;1. Department of Chemistry & CESAM, University of Aveiro, 3810-193, Aveiro, Portugal;2. Department of Chemistry & QOPNA, University of Aveiro, 3810-193, Aveiro, Portugal;3. Department of Chemistry, CESAM & CICECO, University of Aveiro, 3810-193, Aveiro, Portugal |
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| Abstract: | Cyclohexene oxide and its hydrogen bonded complex cyclohexene oxide⋯HCl have been investigated using a molecular beam Fourier Transform microwave spectrometer. The spectra of the parent species of cyclohexene oxide and its 13C and 18O isotopomers have been measured in their natural abundances. This has allowed obtaining the substitution and effective structures of the monomer heavy atom skeleton. A fast mixing nozzle has been designed to generate the complex preventing the reaction between the components. Only the equatorial conformer of the complex has been detected and its 35Cl and 37Cl isotopic species have been measured in their natural abundances. From the spectroscopic data the hydrogen bond structural parameters were obtained assuming that the structures of the monomers do not change upon complexation. HCl lies in the COC bisecting plane forming a non-linear hydrogen bond to the equatorial non-bonding electron pair at oxygen. The geometries of the axial and equatorial conformers have been optimized at MP2/6-311++G(d,p) level of theory predicting the equatorial conformer as the most stable one. The non-observation of the axial form is discussed. |
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