Experimental and theoretical studies on a novel helical architecture driven by hydrogen and halogen bonding interactions

Journal of Chemical Sciences

JIAN GUO LIN1²  XUE HAI JU¹  LING QIU1²  QING ZHU LIU²  TENG FEI WANG²  SHAN SHAN WANG² 

[1] Institute for Computation in Molecular and Material Science, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, People’s Republic of China$$;Key Laboratory of Nuclear Medicine, Ministry of Health, Jiangsu Key Laboratory of Molecular Nuclear Medicine, Jiangsu Institute of Nuclear Medicine, Wuxi 214063, People’s Republic of China.$$

关键词: Helical supramolecular architecture;    crystal structure;    hydrogen bond;    halogen bond;    photoluminescence.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

A novel two-dimensional (2D), layered, helical supramolecular architecture constructed via cooperative hydrogen bond and halogen bonds was synthesized and characterized: [(BMBA)â‚‚(TPB)]n (1) [BMBA= 3-bromo-2-methylbenzoic acid, TPB = 1,2,3,4-tetra-(4-pyridyl)-butane]. Density functional theory (DFT) calculations were carried out to investigate the nature of intermolecular interactions between BMBA and TPB. The cooperation between hydrogen bond and halogen bond in building up the open organic architecture was demonstrated elaborately. Complex 1 exhibits strong photoluminescence and high thermal stability. The nature of electronic transitions in the photoluminescent process was investigated by means of time-dependent DFT (TDDFT) calculations and molecular orbital analyses, revealing that the luminescent property of the helical supramolecular architecture of 1 was ligand-based. Periodic DFT calculations show that 1 is an electrical insulator with a band gap of 3.29 eV.

【 授权许可】

Unknown