کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5435431 | 1509349 | 2017 | 6 صفحه PDF | دانلود رایگان |
- Three approaches are used to synthesize PMP derivatives.
- The HLGs of PMP derivatives are theoretically studied.
- PMP derivatives with quite small HLGs are obtained.
Poly(m-phenylene) (PMP) has received great attention for its rigid-rod backbone structure, high thermal stability, and promising electronic properties due to its broken conjugation. In this paper we report a theoretical study based on density functional theory calculations on the synthesis of PMP derivatives with lower HOMO-LUMO gaps (HLGs). Our calculations reveal an effective approach to obtain PMP derivatives with lower HLGs arising from decreased LUMO levels significantly via bridging the phenyl rings by CÂ =Â X fragments (XÂ =Â S, Se).
The LUMOs, HOMOs and HLGs of PMP, PMP-2X and PMP-2CX (XÂ =Â O, S, Se).180
Journal: Synthetic Metals - Volume 229, July 2017, Pages 16-21