Thiazole modified covalent triazine framework as carcinogenic metabolites adsorbent: A DFT insight

The potential of a novel thiazole-modified covalent triazine framework (S-CTF) as surface for the adsorption and sensing of the carcinogenic metabolites acrylamide (AM), 2-amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MEIQX), 2-amino-1-methyl-6-phenylimidazole[4,5-f]pyridine (PhlP) and 3-amino-1,4-dimethyl-5H-pyrido[4,3-b]indole (Trp-P-1) is explored. The selectivity, sensitivity, and adsorption properties of the S-CTF surface are investigated through noncovalent interaction (NCI), quantum theory of atoms in molecules (QTAIM) and symmetry adapted perturbation theory (SAPT0) analyses. All the analytes were found to be physiosorbed on the surface of the sensor with the following strength of interaction: MEIQX@S-CTF = PhlP@S-CTF > Trp-P-1@S-CTF > AM@S-CTF. Evaluation of the electronic properties was done by natural bond orbital (NBO), electron density difference (EDD), frontier molecular orbital (FMO) and density of states (DOS) analyses. Through SAPT0 analysis, MEIQX@S-CTF has shown to have the highest E_SAPT0 energy data (−24.58 kcal/mol) whereas FMO analysis reveals that the S-CTF surface shows the highest sensing power for Trp-P-1 among all analytes.