کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418719 | 1506968 | 2007 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of solvent effects on the conformational equilibrium and electronic spectra of 2,2â²-bipyridine derivatives
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Solvent effects on the s-trans/s-cis conformational equilibrium and electronic spectra of a simple 2,2â²-bipyridine derivative have been analyzed on the basis of quantum mechanical computations using a solvent dielectric continuum model and time-dependent density functional theory (TD-DFT). Experimental data for the UV-spectra are also reported. The predicted spectra for the two conformations present significant differences in particular for the band appearing at higher wavelength, which corresponds to the HOMO â LUMO (Ï â Ïâ) electronic transition. Since experimental data for the UV-spectra display only small solvent effects, one can conclude that the population of the less stable s-cis conformation is small, even in a polar media such as water. This conclusion is confirmed by computations for s-trans/s-cis free energy differences as a function of the dielectric constant of the medium but contrasts with previously reported experimental estimations based on dipole moment measurements.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 811, Issues 1â3, 1 June 2007, Pages 169-174
Journal: Journal of Molecular Structure: THEOCHEM - Volume 811, Issues 1â3, 1 June 2007, Pages 169-174
نویسندگان
Catherine Blanchet-Boiteux, Pascale Friant-Michel, Alain Marsura, Jean-Bernard Regnouf-de-Vains, Manuel F. Ruiz-López,