کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1411924 | 1501909 | 2007 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretically optimized geometry based qualitative explanations for the 1H NMR and voltammetry behaviors of [Mg(OBTTAP)]
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretically optimized geometry based qualitative explanations for the 1H NMR and voltammetry behaviors of [Mg(OBTTAP)] Theoretically optimized geometry based qualitative explanations for the 1H NMR and voltammetry behaviors of [Mg(OBTTAP)]](/preview/png/1411924.png)
چکیده انگلیسی
PM3 and DFT calculations have been used to obtain fully optimized geometries of [Mg(OBTTAP)] (where, OBTTAPÂ =Â octakis(benzylthiotetraazaporphyrin)). Both methods gave Mg-TAP structural features that are in agreement with the crystallographic data on analogous methylthio compounds. The position of the -S-CH2C6H5 vis-Ã -vis the M-TAP core in the PM3 optimized geometry was used to qualitatively explain 1H NMR signals and the electro-oxidation behavior of complex in cyclic voltammetry.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 827, Issues 1â3, 17 February 2007, Pages 75-79
Journal: Journal of Molecular Structure - Volume 827, Issues 1â3, 17 February 2007, Pages 75-79
نویسندگان
Ajay Kumar, P.P. Thankachan, Rajeev Kumar, Rajendra Prasad,