کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418304 | 1506987 | 2006 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical studies on fluorescence of phenol and 1-naphthol in both acid and alkali solutions
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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 fluorescence of phenol and 1-naphthol in both acid and alkali solutions Theoretical studies on fluorescence of phenol and 1-naphthol in both acid and alkali solutions](/preview/png/5418304.png)
چکیده انگلیسی
The molecular structures of the ground state and the first singlet excited state for C6H5OH2+, C6H5OH, C6H5Oâ, C10H7OH2+, C10H7OH and C10H7Oâ, the forms of phenol and 1-naphthol in acid and alkali solutions, were optimized by ab initio HF and configuration interaction with singlet excitations (CIS) method, respectively. Their fluorescent spectra were obtained by the time-dependent density functional theory (TD-DFT) using the B3LYP method with the 6-31+G (d) basis set. The frontier molecular orbital characteristics, fluorescent spectrum and proton affinities had been analyzed systematically in order to study different fluorescence of phenol and 1-naphthol in acid and alkali solutions. It was found that C6H5OH and C6H5OH2+ are the main forms of phenol in acid solution, but C6H5Oâ in alkali solution; C10H7OH and C10H7Oâ are the main forms of 1-naphthol in alkali solution, but C10H7OH2+ in acid solution. The calculated results are in good agreement with the experimental data.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 770, Issues 1â3, 29 September 2006, Pages 107-110
Journal: Journal of Molecular Structure: THEOCHEM - Volume 770, Issues 1â3, 29 September 2006, Pages 107-110
نویسندگان
Hanlu Wang, Xueye Wang, Xiaobing Li, Cuili Zhang,