تفاصيل الوثيقة

نوع الوثيقة : مقال في مجلة دورية 
عنوان الوثيقة :
Quantum chemical approach toward rational designing of highly efficient oxadiazole based oligomers used in organic field effect transistors
Quantum chemical approach toward rational designing of highly efficient oxadiazole based oligomers used in organic field effect transistors
 
لغة الوثيقة : الانجليزية 
المستخلص : Density functional theory (DFT) is well suited to explore the properties of the conjugated pi-electron systems. We report the ground-state geometry optimization of newly designed oxadiazole based oligomers using the DFT method with B3LYP functional and 6-31G(auau) basis set. In addition, the relevant absorption spectra at the TD-B3LYP level are also discussed. The LUMO energies of systems 3-system 8 are smaller than the parent molecule (system 1) which revealed that these would be better electron transfer materials than parent molecule. The electrons transported by system 4, system 6, and system 7 would be stabilized against the environment. In addition, it can be seen from their plots of frontier MOs that there exist the conjugated delocalized pi-electron systems in these derivatives and the involvement of electron withdrawing groups will increase their conjugated properties so that the absorption wavelengths are red-shifted. The system 4-system 7 are showing the prominent red-shift of 33, 59, 28 nm, and 11 nm, respectively compared to system 1. 
ردمد : 1569-8025 
اسم الدورية : JOURNAL OF COMPUTATIONAL ELECTRONICS 
المجلد : 11 
العدد : 4 
سنة النشر : 1433 هـ
2012 م 
نوع المقالة : مقالة علمية 
تاريخ الاضافة على الموقع : Tuesday, July 11, 2017 

الباحثون

اسم الباحث (عربي)اسم الباحث (انجليزي)نوع الباحثالمرتبة العلميةالبريد الالكتروني
A IrfanIrfan, A باحث  
F IjazIjaz, F باحث  
A Al-SehemAl-Sehem, A باحث  
A AsiriAsiri, A باحث  

الملفات

اسم الملفالنوعالوصف
 42063.pdf pdf 

الرجوع إلى صفحة الأبحاث