کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10557893 | 968932 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Analysis of vibrational spectra of 5-fluoro, 5-chloro and 5-bromo-cytosines based on density functional theory calculations
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The geometry, frequency and intensity of the vibrational bands 5-fluoro, 5-chloro and 5-bromo-cytosines (5-FC, 5-ClC and 5-BrC) were obtained by the density functional theory (DFT) calculations with Becke3-Lee-Yang-Parr (B3LYP) functional and 6-31G* basis set. The effects of fluorine, chlorine and bromine substituents on the vibrational frequencies of cytosines have been investigated. The assignments have been proposed with the aid of the results of normal coordinate analysis. The observed and the calculated spectra are found to be in good agreement.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 61, Issue 5, March 2005, Pages 1001-1006
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 61, Issue 5, March 2005, Pages 1001-1006
نویسندگان
V. Krishnakumar, V. Balachandran,