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Density Functional Theory Investigation on Boron Subphthalocyanine–Ferrocene Dyads
The Journal of Physical Chemistry A ( IF 2.9 ) Pub Date : 2018-08-29 00:00:00 , DOI: 10.1021/acs.jpca.8b04710
Maria Harris Rasmussen 1 , Andreas Lynge Vishart 1 , Freja E. Storm 1 , Kurt V. Mikkelsen 1
Affiliation  

Twelve dyad structures were investigated using time-dependent density functional theory (TD-DFT). The dyads are all functionalized boron subphthalocyanines (SubPcs), where the SubPc unit acts as an acceptor, and ferrocene was chosen as the donor. Both axial and peripheral functionalization was investigated using four different linker groups between the SubPc unit and the ferrocene unit. The calculated molecular orbitals were compared for the 12 structures and discussed in the context of possible electron transport through the system and the use in organic photovoltaics. Optical properties of the 12 structures were investigated using a TD-DFT approach with the generalized gradient approximation type exchange correlation functional BP86 and using the Pople style basis set 6-31++G(d,p). Both changes in absorption properties by changing the linker group and changes in absorption properties when changing the position of the linker group were considered.

中文翻译:

硼亚酞菁-二茂铁染料的密度泛函理论研究

使用时变密度泛函理论(TD-DFT)研究了十二个二元组结构。二元组都是功能化的硼亚酞菁硼(SubPcs),其中SubPc单元充当受体,二茂铁被选作供体。使用SubPc单元和二茂铁单元之间的四个不同的连接基团研究了轴向和外围功能化。比较了所计算的12种结构的分子轨道,并在可能的电子通过系统传输以及在有机光伏中使用的情况下进行了讨论。使用TD-DFT方法和广义梯度近似类型交换相关函数BP86并使用Pople样式基础集6-31 ++ G(d,p)研究了12种结构的光学性质。
更新日期:2018-08-29
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