کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5416914 1506900 2010 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A theoretical study of ground and excited state proton transfer and rotamerim in salicylanilide and its 1:1 complex with methanol
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
A theoretical study of ground and excited state proton transfer and rotamerim in salicylanilide and its 1:1 complex with methanol
چکیده انگلیسی
The absorption and emission spectra of salicylanilide (SAN) in methanol show strong blue-shift compared with those in cyclohexane. To make clear this phenomenon, the ground (S0) and excited state (S1) proton transfer reactions in cyclohexane and in methanol solutions were investigated, respectively. In cyclohexane, the intramolecular mechanism was carried out for the isolated SAN. Whereas in methanol solution, the role of the methanol molecule in proton transfer reaction was supposed that it directly participated the reaction path, called methanol-assisted mechanism. The computational results show that barrier height for the ground state proton transfer is too high to happen, but is energetically favored in S1 for both isolated SAN and methanol-assisted system. In addition, it indicates that the hydrogen-bonding between SAN and methanol molecule can dramatically lower the barrier by methanol-assisted mechanism in S1. Herein, we also have applied a combination of the continuum dielectric and the explicit solvent model to study the spectra of SAN in methanol, which exhibit that the interaction between SAN and one methanol molecule yields a hydrogen-bonding complex responsible for the blue-shifted wavelength of absorption and emission spectra in methanol solvent.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 945, Issues 1–3, 15 April 2010, Pages 110-115
نویسندگان
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