کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418777 | 1394394 | 2006 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Computational electrochemistry of aqueous two-electron reduction potentials of some amino-9,10-anthraquinone derivatives
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Computational electrochemistry of aqueous two-electron reduction potentials of some amino-9,10-anthraquinone derivatives Computational electrochemistry of aqueous two-electron reduction potentials of some amino-9,10-anthraquinone derivatives](/preview/png/5418777.png)
چکیده انگلیسی
The electrode potential of five different amino-derivatives of 9,10-anthraquinone have been calculated using semi-empirical PM3, ab initio calculations at the HF level of theory and DFT at the level of B3LYP methods. The polarizeable continuum model is used to describe the solvent. The root-mean-square errors (r.m.s.) of the calculations based on PM3, HF and DFT methods are 0.117, 0.037 and 0.058Â V, respectively. Analysis of correlation between the experimental electrode potentials and the theoretically calculated values revealed that notable relations existed between the electrode potentials and the eigenvalues of HOMOs of the aminoanthraquinone derivatives.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 758, Issue 1, 16 January 2006, Pages 71-74
Journal: Journal of Molecular Structure: THEOCHEM - Volume 758, Issue 1, 16 January 2006, Pages 71-74
نویسندگان
Mojtaba Shamsipur, Kamal Alizadeh, Sattar Arshadi,