Ahmed Shahnaz, Mushahary Bikash Chandra, Kalita Dhruba Jyoti
Department of Chemistry, Gauhati University, Guwahati 781014, India.
ACS Omega. 2020 Apr 3;5(14):8321-8333. doi: 10.1021/acsomega.0c00784. eCollection 2020 Apr 14.
In this paper, we have designed a series of oligomers based on the donor-acceptor concept. Here, acceptor bay-annulated indigo (BAI) dye and donor -methyl-4,5-diazacarbazole (DAC) are joined by a thiophene linkage. We have substituted the 5th and 5'th positions of the acceptor unit and the 2nd position of the donor unit with various electron-withdrawing and electron-donating groups to study various structural and electronic properties of the compounds. In this regard, we have calculated the dihedral angle, distortion energy, bond length alteration (BLA) parameters, bang gap (Δ ) values, partial density of states (PDOS), electrostatic potential (ESP) surface analysis, reorganization energy, charge transfer rates, hopping mobility values, and absorption spectra of the compounds. The ESP plots of the compounds indicate significant charge separation in the studied compounds. Our study manifests that the designed compounds are prone to facile charge transport.
在本文中，我们基于供体-受体概念设计了一系列低聚物。在此，受体湾区稠合靛蓝（BAI）染料与供体-甲基-4,5-二氮杂咔唑（DAC）通过噻吩键连接。我们用各种吸电子和供电子基团取代了受体单元的第5位和第5'位以及供体单元的第2位，以研究这些化合物的各种结构和电子性质。在这方面，我们计算了化合物的二面角、畸变能、键长变化（BLA）参数、带隙（Δ ）值、态密度（PDOS）、静电势（ESP）表面分析、重组能、电荷转移速率、跳跃迁移率值以及吸收光谱。化合物的ESP图表明在所研究的化合物中存在显著的电荷分离。我们的研究表明，所设计的化合物易于进行电荷传输。
