Synthesis and crystal structure of a CdII-based 2D coordination polymer and determination of band gap

A new coordination polymer, [Cd(2-ab)(2)](n) (1; 2-ab = 2-amino benzoate) has been synthesized by the reaction of 2-aminobenzoic acid (2-aba) with Cd(NO3)(2).4H(2)O. Single crystal X-ray crystallographic structure determination reveals that 1 has twodimensional (2D) sheet structure with (4,4) square grid net. Besides, there have been an extensive H-bonding and C-H center dot center dot center dot pi interactions present in the supramolecular network of 1. Band gap calculation by density functional theory (DFT) computation reveals that the compound 1 possesses semiconducting property. The experimental band gap has also been determined by optical study and the value has a good agreement with the theoretical calculation.