Thiocarbonyl Substitution in 1,4-Dithioketopyrrolopyrrole and Thienopyrroledithione Derivatives: An Experimental and Theoretical Study

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• 作者：Simon L茅vesque ; David Gendron ; Nicolas B茅rub茅 ; Fran莽ois Grenier ; Mario Leclerc ; Michel C么t茅
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：February 27, 2014
• 年：2014
• 卷：118
• 期：8
• 页码：3953-3959
• 全文大小：420K
• 年卷期：v.118,no.8(February 27, 2014)
• ISSN：1932-7455

文摘

A series of new 1,4-dithioketopyrrolopyrrole and thienopyrrolodithione derivatives have been synthesized and characterized by spectroscopy and electrochemistry measurements. The replacement of carbonyl by thiocarbonyl has a direct effect on the optical gap and on the ionization potential and electron affinity energies. For example, the optical gaps have been lowered by 0.5 eV, a fact that has been correctly predicted by density functional theory and time-dependent density functional theory calculations. A theoretical analysis on the stability of the new molecules is also presented.