کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1235693 | 968851 | 2007 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A theoretical investigation on the geometry and vibrational spectra of 10,10,2,6,5-pentamethyl-1-hydroxychroman: A model of α-tocopherol
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
In the present study, density functional theory calculations with the combined Becke's three-parameter exchange functional in combination with the Lee, Yang, and Parr correlation functional (B3LYP) exchange-correlation energy functions were performed by using the 6-311G** basis set to study the structure and vibrational spectra of 10,10,2,6,5-pentamethyl-1-hydroxychroman (a model of α-tocopherol). The fully optimized geometry of the molecule was found to be very consistent with the X-ray crystal structure. The predicted vibrational frequencies made it possible to give a reliable assignment of the IR spectrum of the molecule according to the potential energy distributions (PEDs).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 68, Issue 5, 31 December 2007, Pages 1287-1295
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 68, Issue 5, 31 December 2007, Pages 1287-1295
نویسندگان
Yong Guo, Yuanqiang Zhu, Ying Xue, Daiqian Xie,