کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418990 | 1506979 | 2006 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Investigation of the structures and absorption spectra for some hemicyanine dyes with pyridine nucleus by TD-DFT/PCM approach
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Investigation of the structures and absorption spectra for some hemicyanine dyes with pyridine nucleus by TD-DFT/PCM approach Investigation of the structures and absorption spectra for some hemicyanine dyes with pyridine nucleus by TD-DFT/PCM approach](/preview/png/5418990.png)
چکیده انگلیسی
A combination of time-dependent density functional theory (TD-DFT) and the polarizable continuum model (PCM) is applied to study the ground-state geometries and the properties of electronic absorption spectra for some hemicyanine dyes with pyridine nucleus. The crystal parameters of 1-methyl-4-(p-dimethylaminostyryl)-pyridinium and Ï â Ïâ type absorption bands of a series of hemicyanine dyes with pyridine nucleus are all reasonably reproduced at the PBE1PBE(PCM)/6-31 G(d) level. Regression analysis is used for studying theoretical results of the absorption maxima in methanol and water. Compared with experimental counterparts, estimated overall uncertainties in the absorption maxima are about ±2%.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 778, Issues 1â3, 11 December 2006, Pages 15-20
Journal: Journal of Molecular Structure: THEOCHEM - Volume 778, Issues 1â3, 11 December 2006, Pages 15-20
نویسندگان
L.Y. Wang, Q.W. Chen, G.H. Zhai, Z.Y. Wen, Z.X. Zhang,