Abstract
Abstract
{[Cd(5-NIPA)2(PBT)2]}n (1) [5-H2NIPA = 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 NIPA2- 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.
Publisher
Research Square Platform LLC
Reference32 articles.
1. Boron trifluoride co-ordination compounds;Greenwood NN;Q Rev Chem Soc,1954
2. Relation between spectral and redox properties of co-ordination compounds;Vlček AA;Electrochim Acta,1968
3. Absorption spectra of co-ordination compounds;Tsuchida R;I Bull Chem Soc Jpn,1938
4. Towards Design of Energy Efficient Semiconducting Material: An Example of 1D Cd (II)-2, 5-thiophene dicarboxylato Co-ordination Polymer;Shit M;ES energy environ,2022
5. Co-ordination polymers;Kaliyappan T;Prog Polym Sci,2000