کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418770 | 1394394 | 2006 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio study of the structure of aniline in the S1 and S2 ÏÏ* states
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Ab initio calculations at the CIS level of theory combined with several basis sets were performed to elucidate the geometry of the two lowest ÏÏ* singlet states of aniline. A global picture emerges from this study. The 6-31++G* basis set was the only one to give convergence for the S1 and S2 states while, for example, the CIS/6-31G* results refer to the S2 state and the S1 optimization does not converge. Aniline in the S1 state is quinoidal; in the S2 state the ring expands relative to the ground state. Planar geometry is predicted for both states.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 758, Issue 1, 16 January 2006, Pages 17-20
Journal: Journal of Molecular Structure: THEOCHEM - Volume 758, Issue 1, 16 January 2006, Pages 17-20
نویسندگان
Evangelos Drougas, John G. Philis, Agnie M. Kosmas,