کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1250253 | 970798 | 2011 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Comment on the assignments of some vibrational bands of oxalyl fluoride
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
In view of existing contradictory assignments of the symmetrical stretching vibrations associated with the formal C-C and C-F bonds of trans/cis oxalyl fluoride, an additional theoretical analysis of the corresponding calculated wavenumbers was preformed on trans-C2O2F2 and cis-C2O2F2 based on previously calculated ab initio scaled force fields at the HF/6-31G computational level and new force fields calculated at the MP2/aug-cc-pVTZ level. This novel analysis included computational data from the isotopic shifts brought about by incorporating 13C and 14C atoms into the structure. A detailed examination of the calculated wavenumbers made it possible to validate the assignments of the ν2 and ν3 wavenumbers in the trans-C2O2F2 and cis-C2O2F2 molecules as the formal C-C bond stretching and the formal C-F bond symmetrical stretching vibrations, respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Vibrational Spectroscopy - Volume 57, Issue 1, 16 September 2011, Pages 97-101
Journal: Vibrational Spectroscopy - Volume 57, Issue 1, 16 September 2011, Pages 97-101
نویسندگان
Yurii N. Panchenko, Charles W. Bock, Alexander V. Abramenkov,