کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
29261 44143 2007 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical investigation of the substituent effect on the electronic and optical properties of photochromic dithienylethene derivatives
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی بیو مهندسی (مهندسی زیستی)
پیش نمایش صفحه اول مقاله
Theoretical investigation of the substituent effect on the electronic and optical properties of photochromic dithienylethene derivatives
چکیده انگلیسی

We have studied the substituent effect on the optical properties of both the closed-ring and open-ring isomers of a series of dithienylethene photochromic molecules. We demonstrate that TDDFT method, in conjunction with moderate size basis set, provides an accurate tool for the determination of the lowest singlet excitation energies of dithienylethene compounds. We have seen that the absorption spectrum of both the closed-ring and open-ring isomers can be easily shifted to longer wave wavelengths by introducing (1) acetylenic groups at the 5-position of the thiophene rings and (2) electron-withdrawing substituents in the upper cyclopentene structure.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 189, Issues 2–3, 25 June 2007, Pages 167–176
نویسندگان
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