Ultrasonic assisted synthesis of Zn(II) 2D coordination polymer and 4-nitroaniline photoluminescence sensing manifestation through DFT studies

Abstract

Zinc(II) 2 D polymer, [Zn(3,5-Pydc)_0.5·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 × 10⁵ M⁻¹. Density functional theory simulations complement to the specific luminescence quenching of 1 against 4-nitroaniline.

Keywords:

• Ultrasonic
• zinc 2D polymer
• photoluminescence quenching
• DFT studies

Supplementary material

CCDC No. 2080395 contains the supplementary crystallographic data for 1 that can be obtained free of charge via http://www.ccdc.cam.ac.uk/conts/retrieving.html, or from the Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK; Fax: [phone]; or E-mail: [email protected].

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

We gratefully acknowledge financial assistance from the Higher Education Commission of Pakistan, HEC project no. 01-ISULL/09/GCUL/ACAD/HEC/2017/166 and Office of Research Innovation & Commercialization GC University, Lahore, ORIC project no. 108/ORIC/19.