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Elucidating structure-property relationships in Cd(II) coordination polymers for enhanced charge transport properties
Ersad Hossain1,2, Ramjan Sk3, Sayantan Sil4
1Department of Chemistry, Aliah University, New Town, Kolkata 700 160, India. chmmir@gmail.com.
Abstract:
Herein, we report the synthesis of two isostructural one-dimensional (1D) Cd(II) coordination polymers (CPs) based on the monodentate 4-[2-(9-anthryl)vinyl]pyridine (4-avp) ligand, namely, [Cd(DCTP)(4-avp)2(CH3OH)2] (CP1) and [Cd(DBTP)(4-avp)2(CH3OH)(H2O)] (CP2), using bidentate O-donor linkers 2,5-dichloroterephthalic acid (H2DCTP) and 2,5-dibromoterephthalic acid (H2DBTP), respectively. CP1 and CP2 are synthesized and characterized by elemental analysis, Fourier transform infrared (FTIR) spectroscopy and single-crystal X-ray diffraction (SCXRD). Structural analyses reveal that both CP1 and CP2 form 1D chain polymers via the bridging of the ditopic linkers H2DCTP/H2DBTP. Interestingly, both CPs exhibit electrical conductivity and Schottky behavior. However, CP1 exhibits superior conductivity (7.55 × 10-4 S m-1) over CP2 (3.78 × 10-4 S m-1). This difference in conductivity is rationalized by solid-state density functional theory (DFT) calculations, which reveal that the frontier orbitals (HOMO and LUMO) are exclusively localized on the conjugated 4-avp linkers. Consequently, the superior charge transport in CP1 is attributed to the parallel π⋯π stacking of these active 4-avp units, which provides a more efficient orbital overlap than the crossed arrangement observed in CP2. These results highlight the critical role of ligand arrangement in modulating the electronic properties of d10 metal-based CPs for electronic device fabrication.
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