کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1404820 1501698 2016 15 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular structural investigation of adenosine using spectroscopic and quantum computational calculations
ترجمه فارسی عنوان
بررسی ساختار مولکولی آدنوزین با استفاده از محاسبات محاسباتی اسپکتروسکوپی و کوانتومی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
چکیده انگلیسی


• The optimized geometry and vibrational assignments with TED were computed using DFT methods.
• The charge transfer in the molecule by HOMO–LUMO studied in relation with NBO analysis.
• The reactive centres were found from the electrostatic potential of the molecules.
• A thermodynamics properties of the title compound was calculated at the different temperatures.

In this study; spectroscopic investigation of adenosine having clinical importance was studied computationally and obtained results were compared with experimental ones. In this scope, geometric optimization and conformational analysis were studied and vibrational spectroscopic properties were studied on the most stable form. NMR and TD-DFT studies on the title compound were conducted with its experimental data. In addition atomic charge distribution, NBO, frontier molecular analysis, thermodynamic analysis and hyperpolarization features were studied.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1119, 5 September 2016, Pages 490–504
نویسندگان
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