کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1404586 | 1501919 | 2006 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A density functional theory study of vibrational infrared spectra of N-methyl-P tautomers
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
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چکیده انگلیسی
The results of the first theoretical calculations of the vibrational infrared spectra of three tautomers of N-methylated P base, which is an analog of nucleic acid bases, have been reported. All geometry optimizations and infrared spectra calculations have been performed at B3LYP level of theory using cc-pVDZ basis set. The differences in the spectra of tautomers are attributed primarily to the proton being bonded to either oxygen (enol form) or nitrogen (amino and imino forms) atoms. Some of the vibrations have been predicted to be different in amino form due to a much more bent structure of the ring as compared to that in the imino and enol forms.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volumes 792â793, 3 July 2006, Pages 9-15
Journal: Journal of Molecular Structure - Volumes 792â793, 3 July 2006, Pages 9-15
نویسندگان
Yevgeniy Podolyan, Pawel Lipkowski, Jerzy Leszczynski,