کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7809252 | 1501696 | 2016 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Conformations of propargyl alcohol and its interaction with acetylene: A matrix isolation infrared and DFT computations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
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![عکس صفحه اول مقاله: Conformations of propargyl alcohol and its interaction with acetylene: A matrix isolation infrared and DFT computations Conformations of propargyl alcohol and its interaction with acetylene: A matrix isolation infrared and DFT computations](/preview/png/7809252.png)
چکیده انگلیسی
Conformations of propargyl alcohol (PA) were studied using matrix isolation infrared spectroscopy. DFT computations using 6-311++G(d,p) basis set on the PA molecule identified two minima; gauche (g-PA) and trans (t-PA). Comparison of infrared spectra of PA trapped in Ar, N2 and Xe matrices with computations showed the evidence of the ground state g-PA conformer. Four minima were optimized on the potential energy surface for the hydrogen-bonded interaction of g-PA and acetylene (C2H2), corresponding to complex A (CHâ¯O), complex B (OHâ¯Ï) and complex C and D (CHâ¯Ï). The structure, energies and the vibrational wavenumbers were computed for these complexes at B3LYP/6-311++G (d,p) level of theory. The infrared spectra of the hydrogen-bonded complexes between C2H2 and g-PA were studied in Ar matrix. The infrared spectra recorded under matrix isolation conditions revealed the formation of two types of complexes A (CHâ¯O) and B (OHâ¯Ï). Formation of these complexes was evidenced from the shifts in the vibrational wavenumber of the modes involving the C2H2 and PA submolecules.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1121, 5 October 2016, Pages 26-34
Journal: Journal of Molecular Structure - Volume 1121, 5 October 2016, Pages 26-34
نویسندگان
K. Sundararajan, R. Gopi, N. Ramanathan,