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Paper | Regular issue | Vol 96, No. 8, 2018, pp.1398-1409
Published online, 6th July, 2018
DOI: 10.3987/COM-18-13922
5,11-Diethyl-6-formylindolo[3,2-b]carbazole: Crystal, Interaction with Protein and Theoretial Study

Yingchun Gu, Dayong Lin, Xuening Fei,* Lei Zhang, Cuihong Wang, Qi Yang, Shiyang Liu, Xueling Ren, and Ran Zhang

*School of Science, Tianjin Chengjian University, No.26 Jinjing Road, Xiqing District 300384, China


In this work, 5, 11-diethyl-6-formylindolo[3,2-b]carbazole (DEFICZ) was crystallized in a monoclinic crystal system with the space group of P121/n1. Its spectral properties and potential interaction with protein including BSA and HSA were also studied correspondingly. The crystal structure was theoretically investigated using the density functional tight-binding method. In order to address the regioselective associated with the synthesis of DEFICZ, the B3LYP density functional theory (DFT) calculation has been carried out to estimate the relative stability of different active intermediates. In addition, time-dependent density functional theory method was used to unveil the origin of the absorption spectra of DEFICZ as observed experimenta.