کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9770253 1501943 2005 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Heavy atom structure and conformer stabilities of cyclopropyl carbinol from rotational spectroscopy and ab initio calculations
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Heavy atom structure and conformer stabilities of cyclopropyl carbinol from rotational spectroscopy and ab initio calculations
چکیده انگلیسی
A remeasurement of the rotational spectra of the normal and hydroxyl deuterated isotopomers of cyclopropyl carbinol (cyclopropane methanol, (CH2)2CH(CH2OH)) using Fourier-transform microwave spectroscopy has provided refined rotational constants and centrifugal distortion constants for this molecule. Rotational constants for an additional four singly substituted 13C isotopomers, the OD isotopomer, and the 18O isotopomer are consistent with a conformer in which the OH group forms an intramolecular hydrogen bond with the edge of the cyclopropyl ring. The observed a-type transition frequencies for the normal and deuterated species are in reasonable agreement with a previous microwave study (although some frequencies differ by several hundred kilohertz), but the few b- and c-type lines that were measured in the range of our spectrometer were found to differ by several megahertz from the previous literature measurements, leading to A rotational constants that differ significantly from those reported previously. The refined rotational constants for the normal isotopic species are A=12470.7795(23) MHz, B=3236.4678(7) MHz, C=2894.4831(7) MHz, while those of the deuterated species are A=12069.2653(24) MHz, B=3177.1540(8) MHz and C=2826.2658(7) MHz. Results of ab initio optimizations on seven conformers for this molecule carried out at the MP2/6-311+G(d,p) level will be compared with the experimentally determined structural parameters.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 740, Issues 1–3, 25 April 2005, Pages 133-142
نویسندگان
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