Reactions of 2,3-Dibromonaphthalene-1,4-Dione and Pyridyl Amines: X-ray Structures, DFT Investigations, and Selective Detection of the Hg2+ and Ni2+ Ions

Abstract

In this work, the products formed by the reaction between 2,3-dibromonaphthalene-1,4-dione with (pyridine-2-yl)methanamine and (pyridine-4-yl)methanamine are discussed in detial.The products 2-amino-3-bromonaphthalene-1,4-dione (A) and 2-aminonaphthalene-1,4-dione (B(1)) obtained are characterized through 1 H and 13 C-NMR, FTIR, mass spectrometry, single-crystal X-ray diffraction experiments, which are in conjunction with wB97X based density functional theory. compound A can effectively and selectively detect Hg 2+ and Ni 2+ ions, and proposes a potential mechanism of action.

Sugar-Based Phase-Selective Supramolecular Self-Assembly System for Dye Removal and Selective Detection of Cu2+ Ions

“…Low molecular weight organogelators (LMOGs) , have received substantial attention in recent decades due to their wide range of potential applications in various fields, such as drug delivery, − sensing, , oil spill recovery, − water purification, and dye absorption. , The formation of LMOGs is generally due to the noncovalent forces such as hydrogen bonding, van der Waals, electrostatic, hydrophobic, and π–π stacking interactions . The organogels formed via the self-aggregation of small gelator molecules are called supramolecular organogelators. , They can sensitively respond to several external stimuli, − such as light, heat, pressure, magnetism, pH, mechanical force, ultrasound, and chemical substances.…”

“…Low molecular weight organogelators (LMOGs) 1 , 2 have received substantial attention in recent decades due to their wide range of potential applications in various fields, 3 such as drug delivery, 4 − 6 sensing, 7 , 8 oil spill recovery, 9 − 11 water purification, 12 and dye absorption. 13 , 14 The formation of LMOGs is generally due to the noncovalent forces such as hydrogen bonding, van der Waals, electrostatic, hydrophobic, and π–π stacking interactions.…”

Systematic Mapping of Electrocatalytic Descriptors for Hybrid and Non-Hybrid Molybdenum Dichalcogenides with Graphene Support for Cathodic Hydrogen Generation

“…In the computational section of this work, atomistic modeling studies have been performed with periodic plane-wave density functional theory (DFT) to delve into the surface–electrochemistry of hydrogen binding (also known as chemisorption or adsorption). DFT study has become a powerful tool to provide critical insights into structural, electronic, optical, reactive, and energetic properties of materials and systems. − Binding energetics, which are considered major descriptors for catalytic performance but are difficult to attain with experimental measurement, have been calculated with DFT. The critical role of binding energy is stated by the Sabatier principle; that is, for ideal catalysis, the binding energy of key intermediates should be neither too strong nor too weak to ensure optimal catalysis. − In the case of HER, the well-established interpretation of the Sabatier principle is that for an optimal reaction rate, the binding free energy of hydrogen to the electrocatalyst surface should be zero. ,, In the computational part of this study, the conventional criterion of Δ G b ≈ 0 has been considered as the measure to establish the most suitable binding sites for HER catalysis.…”

Modeling of Batch Organic Dye Adsorption Using Modified Metal‐Organic Framework‐5

“…To gain further understanding of the features of dye and adsorbent for their surface contact, computational analysis is intended to be a complimentary tool. Recently, many theoretical and simulation approaches have been carried out to study adsorption mechanisms as well as the behavior of dyes with respect to the adsorbent surface [39][40][41][42][43]. In addition, many factors influence the rate of dye adsorption [44][45][46].…”