کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5415725 | 1393772 | 2008 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
High resolution infrared spectroscopy of [1.1.1]propellane
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The infrared spectrum of [1.1.1]propellane has been recorded at high resolution (0.002 cmâ1) with individual rovibrational lines resolved for the first time. This initial report presents the ground state constants for this molecule determined from the analysis of five of the eight infrared-allowed fundamentals ν9(eâ²), ν10(eâ²), ν12(eâ²), ν14(a2â³),ν15(a2â³), as well as of several combination bands. In nearly all cases it was found that the upper states of the transitions exhibit some degree of perturbation but, by use of the combination difference method, the assigned frequencies provided over 4000 consistent ground state difference values. Analysis of these gave for the parameters of the ground state the following values, in cmâ1: B0 = 0.28755833(14), DJ = 1.1313(5) Ã 10â7, DJK = â1.2633(7) Ã 10â7, HJ = 0.72(4) Ã 10â13, HJK = â2.24(13) Ã 10â13, and HKJ = 2.25(15) Ã 10â13, where the numbers in parentheses indicate twice the uncertainties in the last quoted digit(s) of the parameters. Gaussian ab initio calculations, especially with the computed anharmonic corrections to some of the spectroscopic parameters, assisted in the assignments of the bands and also provided information on the electron distribution in the bridge-head carbon-carbon bond.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Spectroscopy - Volume 248, Issue 2, April 2008, Pages 153-160
Journal: Journal of Molecular Spectroscopy - Volume 248, Issue 2, April 2008, Pages 153-160
نویسندگان
Robynne Kirkpatrick, Tony Masiello, Narumol Jariyasopit, Alfons Weber, Joseph W. Nibler, Arthur Maki, Thomas A. Blake, Timothy Hubler,