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 ππ* states
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Ab initio study of the structure of aniline in the S1 and S2 ππ* states
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 ππ* 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
نویسندگان
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