کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1408525 1501930 2006 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
The conformation of the hydrogen bonded complex cyclohexene oxide⋯HCl: A rotational study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
The conformation of the hydrogen bonded complex cyclohexene oxide⋯HCl: A rotational study
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volumes 780–781, 3 January 2006, Pages 57-64
نویسندگان
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