کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9770388 | 1501947 | 2005 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Time-resolved resonance Raman investigation and ab initio calculations of the T1-state structure of thiocoumarin
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
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چکیده انگلیسی
The T1 state of thiocoumarin has been investigated by transient absorption, resonance Raman scattering, and ab initio calculations. For comparison, the ground state molecule has also been examined by Raman spectroscopy and ab initio calculations. This analysis shows that the benzo moiety is only slightly modified in the T1 state compared to the ground state and keeps its aromatic character. In contrast, stronger distortions arise in the pyranthione moiety, resulting essentially from a lowering of the Ï electron density on the CC bond in position β to the CS bond, concomitant with an increase of the Ï density on the CC bond adjacent to the CS bond. However, the CS bond appears not significantly modified on going from S0 to T1, demonstrating definitely the ÏÏ* nature of the T1 state. The planar conformation of the ground state is preserved in the triplet state.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volumes 735â736, 14 February 2005, Pages 115-122
Journal: Journal of Molecular Structure - Volumes 735â736, 14 February 2005, Pages 115-122
نویسندگان
G. Burdzinski, G. Buntinx, O. Poizat, C. Lapouge,