کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7673154 1495250 2014 35 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Normal coordinate analysis, molecular structure, vibrational and electronic spectral investigation of 7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione by ab initio HF and DFT method
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Normal coordinate analysis, molecular structure, vibrational and electronic spectral investigation of 7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione by ab initio HF and DFT method
چکیده انگلیسی
In this work, the complete vibrational assignment with PED of 7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione (7DDMP26D) were calculated using Pulay's density functional theory (DFT) based on scaled quantum chemical approach. The calculated HOMO and LUMO energies show that charge transfer occur within the molecule. Comparison of simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 118, 24 January 2014, Pages 578-588
نویسندگان
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