کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1408864 | 1501773 | 2013 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Conformational analysis and vibrational assignment of bis-gem-diol of hexafluoroacetylacetone
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
A complete conformational analysis of doubly-hydrated hexafluoroacetylacetone, 1,1,1,5,5,5-hexafluoropentane-2,2,4,4-tetraol (HFPTO), was carried out by ab initio calculations, at the density functional theory (DFT) level. According to our calculations, 10 stable conformers were obtained. The most stable conformer is stabilized by formation of two intramolecular hydrogen bond (of OHO type) in opposite directions. The calculated geometrical parameters are in agreement with the corresponding values obtained by X-ray diffraction technique. Harmonic and anharmonic vibrational frequencies of the most stable conformer and its deuterated analogue were also calculated and compared with the experimental data. Additionally the Bader theory is applied here showing that characteristics of the bond critical points (BCPs) are useful parameters to estimate the strength of intramolecular hydrogen bonding. Natural bond orbital (NBO) analysis method was performed for the investigation of the relative stability of HFPTO conformers.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1041, 10 June 2013, Pages 190-199
Journal: Journal of Molecular Structure - Volume 1041, 10 June 2013, Pages 190-199
نویسندگان
Sayyed Faramarz Tayyari, Soheila Holakoei, Sayyed Jalil Mahdizadeh,