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Electronic structure of polythiophene gas sensors for chlorinated analytes

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Abstract

Density functional theory studies are performed to investigate the response of polythiophene as a sensor for chlorinated gaseous analytes. Interaction of polythiophene with these analytes is studied from both H-side (dipole-dipole) and Cl-side (halogen bonding) of analyte to get the most stable interaction site. Inferences from interaction energy, natural bond orbital, and Mulliken charge analyses are in line with those from geometric analysis. Interaction energies reveal that polythiophene has specificity and selectivity towards chlorine. Interestingly, the halogen bond in PT-Cl2 complexes is stronger than ion-dipole bond in the complexes of polythiophene with other analytes. The sensing of polythiophene towards these analytes is also measured by perturbing the electronic properties including ionization potential, electron affinity, λmax, and H→L gap. The spectroscopic properties (UV absorption spectra) reveal the interaction behavior of polythiophene with these chlorinated analytes. All these parameters including orbital analysis and H→L energies indicate high sensitivity of polythiophene for chlorine.

Interaction of chlorinated gaseous analytes with polythiophene surface

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Acknowledgments

We acknowledge the Institute of Chemistry, University of the Punjab, Department of Chemistry, COMSATS University, Abbottabad Campus, Pakistan. We also acknowledge the Higher Education Commission (HEC) of Pakistan.

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  1. Institute of Chemistry, University of the Punjab, Quaid-e-Azam Campus, Lahore, 54590, Pakistan

    Ayesha Ashraf, Umar Farooq & Bilal Ahmad Farooqi

  2. Department of Chemistry, COMSATS University, Abbottabad Campus, Abbottabad, 22060, Pakistan

    Khurshid Ayub

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Ashraf, A., Farooq, U., Farooqi, B.A. et al. Electronic structure of polythiophene gas sensors for chlorinated analytes. J Mol Model 26, 44 (2020). https://doi.org/10.1007/s00894-020-4287-x

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