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DFT calculations guide the design of dual-responsive molecule 9,10-phenanthrenequinone-sydnone
Cheng Tang1, Wenyuan Xu1, Yinghan Chen1
1State Key Laboratory of Coordination Chemistry, Jiangsu Key Laboratory of Advanced Organic Materials, School of Chemistry and Chemical Engineering, Chemistry and Biomedicine Innovation Center (ChemBIC), ChemBioMed Interdisciplinary Research Center, Nanjing University, Nanjing, 210023, China. yongliang@nju.edu.cn.
Abstract:
With the aid of density functional theory (DFT) calculations, we designed and synthesized a dual-responsive molecule 9,10-phenanthrenequinone-sydnone PQ-Syd, enabling tandem orthogonal reactions with furan-2(3H)-one derivatives and bicyclo[6.1.0]nonyne (BCN) for turn-on and fluorescence modulation. The PQ-Syd has been applied for protein labeling, and has potential for rapid screening of cells.
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