Abstract
Ultrasound-based synthesis at room temperature produces valuable compounds greener and safer than most other methods. This study presents the sonochemical fabrication and characterization of a pyridine-based halogenated hydrazone, (E)-2-((6-chloropyridin-2-yl)oxy)-N′-(2-hydroxybenzylidene) acetohydrazide (HBPAH). The NMR spectroscopic technique was used to determine the structure, while SC-XRD confirmed its crystalline nature. Our structural studies revealed that strong, inter-molecular attractive forces stabilize this crystalline organic compound. Moreover, the compound was optimized at the B3LYP/6-311G(d,p) level using the Crystallographic Information File (CIF). Natural bonding orbital (NBO) and natural population analysis (NPA) were performed at the same level using optimized geometry. Time-dependent density functional theory (DFT) was performed at the B3LYP/6-311G (d,p) method to calculate the frontier molecular orbitals (FMOs) and molecular electrostatic potential (MEP). The global reactivity descriptors were determined using HOMO and LUMO energy gaps. Theoretical calculations based on the Quantum Theory of Atoms in Molecules (QT-AIM) and Hirshfeld analyses identified the non-covalent and covalent interactions of the HBPAH compound. Consequently, QT-AIM and Hirshfeld analyses agree with experimental results.
Highlights
Humanity faces increasing health, shelter, and economic problems as we consume more resources to pollute, urbanize, and deforest our environment
[38]., This study reports the ultrasound-based synthesis, SC-XRD
The hydrazone, (E)-2-((6-chloropyridin-2-yl)oxy)-N'-(2-hydroxybenzylidene) acetohydrazide (HBPAH), was synthesized with a yield of 85% and its structures were determined by NMR spectroscopy (HBPAH), was synthesized with a yield of 85% and its structures were determined by NMR
Summary
Shelter, and economic problems as we consume more resources to pollute, urbanize, and deforest our environment. One such chemical, hydrazones, plays a substantial role in the bio-medicinal applications. Hydrazone derivatives possess unique physical and chemical properties including fluorescence and chemical properties including fluorescence emission [20], corrosion inhibitory properties and emission [20], corrosion inhibitory properties and passivation [21], and iron chelation in iron toxicity [22]. In and hydrogen bonds [23,24,25,26] These non-covalent interactions facilitate crystals packing, particular, these non-covalent interactions facilitate crystals packing, proton transfer reactions, the proton transfer reactions, the stability of molecules, enzymatic catalysis [25,27,28,29]. Hydrazones have a unique chemical architecture (Figure architecture (Figure 1), allowing its significant ability to form non-covalent interactions [35].
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