کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
177515 458987 2010 18 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
TDDFT-calculations of Vis/NIR absorbing compounds
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
TDDFT-calculations of Vis/NIR absorbing compounds
چکیده انگلیسی

To examine the strengths and limitations of the time-dependent density functional theory in calculating the absorption wavelengths of dye, 130, non-radical, radical and biradical coloured organic compounds, including perylenimide, porphyrin, azobenzene, quinone, croconaine, squaraine and push–pull-type colorants, were randomly selected. The first intense electronic transitions were satisfactorily calculated using time-dependent density functional theory. Whilst polymethine dyes behaved exceptionally, the calculated transition energies for cyanines, oxonols and various related dyes were systematically too large. Broken-symmetry unrestricted density functional calculations revealed the biradical character of several quinoid compounds derived from p-quinodimethane as well as that of some non-Kekulé-type structures.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Dyes and Pigments - Volume 84, Issue 1, January 2010, Pages 36–53
نویسندگان
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