کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
29325 44154 2007 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
An ab initio scheme for quantitative predictions of the visible spectra of diarylethenes
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی بیو مهندسی (مهندسی زیستی)
پیش نمایش صفحه اول مقاله
An ab initio scheme for quantitative predictions of the visible spectra of diarylethenes
چکیده انگلیسی

A fully ab intio   approach is shown to provide the visible absorption spectra of diarylethene derivatives with a quantitative accuracy. Indeed, a fitted-parameter-free time-dependent density functional theory scheme, combined to the modelling of the surrounding effects, leads to an excellent agreement with the available experimental data. For the λmax⁡λmax⁡ of 17 closed-ring structures, the mean absolute error (MAE) is limited to 9.4 nm (0.036 eV), although no statistical correction has been performed. The present ab intio scheme is compared to other theoretical schemes previously proposed for diarylethenes.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 187, Issue 1, 5 March 2007, Pages 40–44
نویسندگان
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