Ultrasonic assisted synthesis of Zn(II) 2D coordination polymer and 4-nitroaniline photoluminescence sensing manifestation through DFT studies. Issue 3 (10th June 2022)

• Record Type: Journal Article
• Authors: Riasat, Madiha; Sharif, Shahzad; Khurshid, Shazia; Farid, Sidra; Bano, Rehana; Gilani, Mazhar Amjad; Şahin, Onur; Perveen, Fouzia
• Is Part Of: Journal of coordination chemistry. Volume 75:Issue 3/4(2022)
• Page Start: 431
• Page End: 447
• Publication Date: 2022-06-10
• Subjects: Ultrasonic -- zinc 2D polymer -- photoluminescence quenching -- DFT studies; Coordination compounds -- Periodicals; 541.2242
• DOI: 10.1080/00958972.2022.2046268
• Languages: English
• ISSNs: 0095-8972

Abstract

Abstract: Zinc(II) 2 D polymer, [Zn(3, 5-Pydc)0.5 ·H2 O]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 KSV value of 3.7 × 10 5 M −1 . Density functional theory simulations complement to the specific luminescence quenching of 1 against 4-nitroaniline. Abstract : UF0001