Riasat, MadihaSharif, ShahzadKhurshid, ShaziaFarid, SidraBano, RehanaGilani, Mazhar AmjadSahin, Onur2025-03-232025-03-2320220095-89721029-0389https://doi.org/10.1080/00958972.2022.2046268https://hdl.handle.net/11486/5858Zinc(II) 2 D polymer, [Zn(3,5-Pydc)(0.5)center dot H2O](n) (1) {3,5-Pydc = pyridine-3,5-dicarboxylate anion}, has been prepared under sonication conditions. The natural bond orbital (NBO) analysis revealed that charge transfer transitions in the vicinity of Zn(II) is accompanied with the highest stabilization energy of 140.13 kcal/mol. Furthermore, molecular electrostatic potential (MEP) analysis has been carried out to identify the reactive sites over the surface of the complex. 1 was characterized by elemental analysis, FTIR spectroscopy, thermal analysis and single crystal X-ray diffraction. The metal-based luminescence properties revealed that 1 can be used as selective chemosensor against 4-nitroaniline. Complex 1 showed excellent quenching efficiency of 98.9% with K-SV value of 3.7 x 10(5) M-1. Density functional theory simulations complement to the specific luminescence quenching of 1 against 4-nitroaniline.eninfo:eu-repo/semantics/closedAccessUltrasoniczinc 2D polymerphotoluminescence quenchingDFT studiesArticle753-443144710.1080/00958972.2022.20462682-s2.0-85126148675Q3WOS:000765677900001Q3