کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1249775 | 970734 | 2008 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical and experimental study of the vibrational spectra of 1,5-dimethylcytosine
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical and experimental study of the vibrational spectra of 1,5-dimethylcytosine Theoretical and experimental study of the vibrational spectra of 1,5-dimethylcytosine](/preview/png/1249775.png)
چکیده انگلیسی
The Raman spectra of the solid 1,5-dimethylcytosine and the FTIR spectra at room and low temperatures respectively have been registered. Quantum mechanical calculations of energies, geometries and vibrational wavenumbers were carried out by using ab initio (HF) and Density Functional Theory (DFT/BLYP and B3LYP) methods with different basis sets. The best level of theory in order to reproduce the experimental wavenumbers is the BLYP method with the 6-31G* basis set. The theoretical calculations indicate the presence of four stable tautomers of 1,5-dimethylcytosine: amino-oxo; imino-oxo (a and b) and imino-hidroxy. Their geometries were optimised by using the BLYP/6-31G* method, being the amino-oxo tautomer the most stable, followed by the imino-oxo tautomer, while the imino-hidroxy one is the most unstable. The complete assignment of the observed bands in the vibrational spectra of the amino-oxo tautomer is proposed in this work.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Vibrational Spectroscopy - Volume 46, Issue 2, 11 March 2008, Pages 89-99
Journal: Vibrational Spectroscopy - Volume 46, Issue 2, 11 March 2008, Pages 89-99
نویسندگان
S.A. Brandán, G. Benzal, J.V. GarcÃa-Ramos, J.C. Otero, A. Ben Altabef,