DFT study about capturing of toxic sulfur gases over cyclic tetrapyrrole

The development of sensors that can detect hazardous analytes selectively and accurately, particularly sulfur based irritants, is quite essential. infinite-conjugation in cyclic conducting polymers make them highly sensitive to toxic analytes. We implemented B3LYP-D3/6–311 + G (d, p) level explore the sensing mechanism tetrapyrrole (CTPy) for reliable detection carbonyl sulfide, carbon disulfide, hydrogen sulfide monoxide, dioxide trioxide using DFT practice. interaction energies, Eint ranges from –25.6 –89.2 kJ mol−1 gases over CTPy. Charge transfer interactions complexes are predicted natural bond orbital (NBO) charge decomposition (CDA) analysis. reduced density gradient (RDG) method supports bonding dispersion complexes. decrease HOMO-LUMO energy gaps, as well red shifting λmax UV–Visible spectra, demonstrate sensitivity CTPy towards gases. improved conductivity owing production numerous levels occupied virtual orbitals closer Fermi DOS spectra. Furthermore, PDOS spectra reveal chiefly contribute HOMO. recent findings show has a significant irritants. hope above their implications will give valuable suggestions an experimentalist designing extremely analyte employing