کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5190448 1381206 2005 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural and electronic effects induced by carboxylic acid substitution in isomeric 2,2′-bithiophenes and oligothiophenes: A computational study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Structural and electronic effects induced by carboxylic acid substitution in isomeric 2,2′-bithiophenes and oligothiophenes: A computational study
چکیده انگلیسی
The structural and electronic properties of carboxylic acid-substituted 2,2′-bithiophenes have been examined using quantum mechanical methods based on density functional theory. Calculations at the B3PW91/6-31+G(d,p) level were performed on 2,2′-bithiophene-4,4′-dicarboxylic acid, 2,2′-bithiophene-3,4′-dicarboxylic acid and 2,2′-bithiophene-3,3′-dicarboxylic acid, different arrangements being additionally considered for the carboxylic acid substituents of each isomer. The energy gap calculated for 2,2′-bithiophene-3,4′-dicarboxylic acid was about 0.15 eV smaller than that predicted for unsubstituted 2,2′-bithiophene. Additional calculations were performed on oligothiophenes containing n carboxylic acid substituted thiophene rings, n ranging from 2 to 7. The results, which allowed to estimate the band gap for the corresponding poly(thiophene carboxylic acid)s, indicated that the introduction of carboxylic acid substituents at polythiophene produces a very small increase in the εg gap.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Polymer - Volume 46, Issue 22, 24 October 2005, Pages 9452-9460
نویسندگان
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