کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9591371 1507019 2005 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical study of the electronic spectra of azobenzene dyes
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Theoretical study of the electronic spectra of azobenzene dyes
چکیده انگلیسی
Molecular structures of 43 azobenzene derivatives were calculated by DFT-B3LYP//cc-pVDZ method. The absorption spectrum and the electron transition of each studied molecule were obtained through the analyses of 10 excited states by the ZINDO/S//B3LYP/cc-pVDZ, CIS//B3LYP/cc-pVDZ, and TD//B3LYP/cc-pVDZ methods. For the symmetric molecules, the electron transitions are π-π* transition. Not all the transitions are the HOMO, LUMO transition. In order to compare the theoretical results of the absorption maxima with the experimental ones, multivariable linear regression methods were selected, considering numerous variables. Correlation equations were given at the 95% predictive interval.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 715, Issues 1–3, 28 February 2005, Pages 183-189
نویسندگان
, , ,