Effect of π•••π interaction on the conductivity of two 1D coordination polymer from one pot crystallization

Abstract

Herein, we report the syntheses of two Zn(II) coordination polymers (CPs) [Zn(9-aca)2(pdb)(H2O)2]•2(H2O)•2(CH3CH2OH)] (CP1) and [Zn(9-aca)2(pdb)(H2O)2]•2(CH3CH2OH)] (CP2) [H9-aca = 9-anthracenecarboxylic acid and pdb = N,N′-bis(1-pyridine-4-yl-ethylidene) obtained from one-pot crystallization. Both the compounds crystallize monoclinic in space group P21/n with Z = 1. However, asymmetric unit of CP1 contains each of EtOH and H2O in the crystal lattice, while CP2 contains only EtOH in the lattice. Interestingly, CP1 and CP2 form 1D liner chain structure and exhibit electrical conductivity and Schottky behaviour. However, CP1 exhibits higher conductivity and better Schottky diode formation as compared to CP2, which relates to the charge transportation through space via π•••π interactions present in CP1. The theoretical band gap values, Fermi levels, and electronic properties derived from density functional theory (DFT) calculations, including partial density of states (PDOS) analysis align with experimental results. This work showcases the new direction for the development of electronic device fabrication.