Surface-modified gold nanoparticles: A novel chemical probe for precise fluorescent detection of aluminium (Al3+) ions; investigating DFT insights and molecular logic gate behaviour

Abstract

Trivalent metal cation fluorescence chemosensors are one of the most important areas of research because of their rarity. The necessity for easy-to-synthesize molecular chemosensors and to immobilize them on materials platform are enhancing continually. In this paper, we report the rapid sensing of Al3+ ion recognition by naphthalene derivative (N1) and tethered with gold nanoparticles (N1-AuNps). The cysteine-carrying naphthalene derivative is synthesized (Receptor-N1) and it forms a self-assembled monolayer on gold nanoparticles through the thiol moiety (N1-AuNPs). The structure of the synthesized receptor and the chemosensor assembled with AuNPs are characterized using spectroscopic and imaging techniques. On the gold nanoparticles, the surface-assembled compound highly selectively binds with Al3+ ion in the aqueous medium compared with a free receptor (N1). We present an improved colorimetric method that offers both high sensitivity and rapid detection for transition metal ions, specifically Al3+ ions. The determination of the binding stoichiometry and binding ratio between N1 / N1-AuNPs and Al3+ ion was achieved through the utilization of Jobs' plot and B-H plot which confirmed a 1:1 ratio. The binding phenomenon between N1-AuNPs and Al3+ ion has been ascertained to be predominantly according to the limited PET with CHEF impact technique. The N1-AuNPs chemosensor responds to H+ and Al3+ ions by demonstrating XOR molecular logic gate functionality and operating across a wide pH range. The nanoparticle-tethered chemosensor presents an effective system that can be employed in Al3+ ion sensing. The addition of Na2EDTA to the [N1-AuNPs - Al3+] complex solution caused a quenching of the fluorescence emission, which provides evidence of the reversible nature of the chemosensor. To gain further insights into the binding mode of Al3+ with N1-AuNPs, quantum mechanical investigations using density functional theory (TDDFT) have been conducted. We evaluated the effectiveness of our methodology for quantifying Al3+ ions in the water waste produced by significant industrial reactions.