کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416320 | 1506888 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical studies on the spectral and DNA-photocleavage properties of Co(III) and Ru(II) polypyridyl complexes
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical studies on the spectral and DNA-photocleavage properties of Co(III) and Ru(II) polypyridyl complexes Theoretical studies on the spectral and DNA-photocleavage properties of Co(III) and Ru(II) polypyridyl complexes](/preview/png/5416320.png)
چکیده انگلیسی
Theoretical studies on the spectral and DNA-photocleavage properties of Co(III) and Ru(II) polypyridyl complexes [M(phen)2(pyip)]n+ (M = Co(III) and Ru(II), n = 3 and 2, respectively) have been carried out, using DFT, HF and CIS methods. The electronic absorption spectra of the two complexes were calculated and simulated using TDDFT and CPCM model. The calculated results show that both the geometric structure and spectra of the Co(III) complex are greatly affected by the solvent effect, whereas those of the Ru(II) complex are affected only slightly by the solvent effect. The calculated and simulated spectra of these complexes in solution are in satisfying agreement with experimental ones, and the characters of the interested spectral bands are deeply discussed. In addition, the photo-induced oxidation-reduction mechanisms on the DNA-photocleavage by Co(Ш) and Ru(II) polypyridyl complexes are also preliminarily explained in theory.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 957, Issues 1â3, 15 October 2010, Pages 108-113
Journal: Journal of Molecular Structure: THEOCHEM - Volume 957, Issues 1â3, 15 October 2010, Pages 108-113
نویسندگان
Ti-Fang Miao, Jun Li, Si-Yan Liao, Juan Mei, Kang-Cheng Zheng,