Towards Design of Energy Efficient Semiconducting Material: An Example of 1D Cd(II)-2,5-Thiophene Dicarboxylato Co-ordination Polymer

Manik Shit1

Sukanya Paul1

Taposi Chatterjee2

Basudeb Dutta3,Email

Chittaranjan Sinha1,Email

Department of Chemistry, Jadavpur University, Jadavpur, Kolkata, 700032, India
Department of Chemistry, Aliah University, New Town, Kolkata, 700156, India
Department of Chemical Sciences, Indian Institute of Science Education and Research Kolkata, Mohanpur, West Bengal, 741246, India

Abstract

A Cd (II) one dimensional co-ordination polymer (1D-CP) {[Cd(tdc)(H2O)3].2H2O}n (1) [H2tdc= 2,5-thiophene dicarboxylic acid] has been synthesised and characterized by single-crystal X-ray crystallography. The solid-state structure of the compound 1 reveals the construction of 1D polymeric structure which are self-assembled by H-bonding and π•••π interaction to construct a supramolecular giant. 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 3.46 eV. This may be an indication about the future applicability of 1 as a semiconducting material.