Fish-bone like Cd(II)-1D coordination polymer: Structural elucidation and theoretical Study

Abstract {[Cd(5-NIPA) 2 (PBT) 2 ]} n ( 1 ) [5-H 2 NIPA = 5-nitroisophthalic acid, PBT= 2-pyridin-4-ylbenzothiazole], 1D Coordination Polymer (1D-CP), has been synthesised and characterized by single crystal X-ray crystallography. The 1D polymeric structure of 1 is constructed by carboxylato bridging of NIPA 2- where two -COO - binds in two different fashion – one is chelated while other bridges two neighbouring Cd(II) centres forming a six-membered dinunclear metallacycle. 1D chains self-assembled via H-bonding and π×××π interaction to construct a supramolecular aggregate. The Hirshfeld surface analysis also supports the persistence of different weak interactions in the compound. To get future prospects and electronic nature of compound 1 the DFT (Density Functional Theory) computation using crystallographic parameters has been performed. From the calculation it is observed that the energy difference between HOMO and LUMO is 0.29 eV. This may be an indication about the future applicability of 1 as a semiconducting material. The photo-physical properties are also investigated to understand the chemical nature of the polymeric network.