کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10558298 | 968974 | 2005 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Matrix-isolation FT-IR spectra and theoretical study of dimethyl sulfate
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Matrix-isolation FT-IR spectra and theoretical study of dimethyl sulfate Matrix-isolation FT-IR spectra and theoretical study of dimethyl sulfate](/preview/png/10558298.png)
چکیده انگلیسی
The preferred conformations of dimethyl sulfate and their vibrational spectra were studied by matrix-isolation FT-IR spectroscopy and theoretical methods (DFT and MP2, with basis sets of different sizes, including the quadruple-zeta, aug-cc-pVQZ basis). Conformer GG (of C2 symmetry and exhibiting OSOC dihedral angles of 74.3°) was found to be the most stable conformer in both the gaseous phase and isolated in argon. Upon annealing of the matrix, the less stable observed conformer (GT; with C1 symmetry) quickly converts to the GG conformer, with the resulting species being embedded in a matrix-cage which corresponds to the most stable matrix-site for GG form. The highest energy TT conformer, which was assumed to be the most stable conformer in previous studies, is predicted by the calculations to have a relative energy of ca. 10 kJ molâ1 and was not observed in the spectra of the matrix-isolated compound.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 61, Issue 7, May 2005, Pages 1461-1470
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 61, Issue 7, May 2005, Pages 1461-1470
نویسندگان
Ana Borba, Andrea Gómez-Zavaglia, Pedro N.N.L. Simões, Rui Fausto,