کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1407406 | 1501906 | 2007 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
DFT B3-LYP/3-21G geometry optimisation and effective charge values calculations for azodiazaphenanthrenes and acylaminodiazaphenanthrenes
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: DFT B3-LYP/3-21G geometry optimisation and effective charge values calculations for azodiazaphenanthrenes and acylaminodiazaphenanthrenes DFT B3-LYP/3-21G geometry optimisation and effective charge values calculations for azodiazaphenanthrenes and acylaminodiazaphenanthrenes](/preview/png/1407406.png)
چکیده انگلیسی
For four azodiazaphenanthrenes 1–4 and three acylaminodiazaphenanthrenes 5–7 the geometry was optimised and their effective charge and dipole moment values were calculated using DFT B3-LYP/3-21G method. For 5–7 the results have been compared with those obtained by AM1 method. The UV experimental values of 1–4 are presented. With the use of DFT B3-LYP/6-31G∗∗ optimised geometry the simulation of UV spectra of 5–7 by AM1 and ZINDO/S methods was made and correlations with experimental UV values have been performed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 830, Issues 1–3, 30 March 2007, Pages 94–99
Journal: Journal of Molecular Structure - Volume 830, Issues 1–3, 30 March 2007, Pages 94–99
نویسندگان
L. Chrząstek, J. Peszke, W. Śliwa,