Experimental and DFT Investigation on the Influence of Electron Donour/Acceptor on the Hydrogen Bonding Interactions of 1-(1,3-Benzothiazol-2-yl)-3-(R-benzoylthiourea)

The functionalization of N-(benzo[d]thiazol-2-yl)benzamide with a nitro (NO2) substituent influences the solid-state arrangement, absorption and fluorescence properties of these compounds. Each of these compounds crystallised in a different crystal system or space group, namely a monoclinic crystal system with P21/n and C2/c space groups for o-NO2 and m-NO2 derivatives, respectively, and an orthorhombic crystal system (Pbcn space group) for p-NO2 derivative. The o-NO2 substituent with intrinsic steric hindrance engendered a distorted geometry. Conversely, the m-NO2 derivate displayed the most planar geometry among the analogues. The solid-state architectures of these compounds were dominated by the N−H···N and C−H···O intermolecular hydrogen bonds and were further stabilised by other weak interactions. The dimer synthons of the compounds were established via a pair of N−H···N hydrogen bonds. These findings were corroborated by a Hirshfeld surface analysis and two-dimensional (2D) fingerprint plot. The interaction energies within the crystal packing were calculated (CE-B3LYP/6-31G(d,p)) and the energy frameworks were modelled by CrystalExplorer17.5. The highly distorted o-NO2 congener synthon relied mainly on the dispersion forces, which included π–π interactions compared to the electrostatic attractions found in m-NO2. Besides, the latter possesses an elevated asphericity character, portraying a marked directionality in the crystal array. The electrostatic and dispersion forces were regarded as the dominant factors in stabilising the crystal packing.

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Quantum Behaviour of Mg and Mg-Al-Zn Microstructure

Basri

Zulkifli

Hazri

et al. 2023

Crystals

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Magnesium is an essential element because of its many beneficial properties and advantages over other metals, including its lack of risk to people’s health and its reasonable cost. However, Mg has several disadvantages, one of which is its high corrosion rate. This work analysed magnesium alloy characteristics and quantum behaviour, including band structure, molecular orbital, and corrosion behaviour in the presence of water. Magnesium was characterised by density functional theory software using CASTEP and Dmol3. Results showed no Mg band structure displays a conductive Fermi level of 8.85 eV. Curvature studies revealed that Mg has strong curvature and electron mobility. The density of state (DOS) of Mg-Al-Zn changes with Al and Zn alloy atoms, and the electron density increases to −7.5 eV compared with pure Mg. HOMO–LUMO analysis elucidated that Mg-Al-Zn* has a large gap (0.419 eV), leading to its stability and low chemical reactivity. This study analysed the properties of Mg and then examines the effect of corrosion on Mg alloys using DFT at different element positions. Corrosion analysis indicated that Mg-Al-Zn has the highest activation energy, implying that its corrosion is less likely than that of other alloys.

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Experimental and DFT Investigation on the Influence of Electron Donour/Acceptor on the Hydrogen Bonding Interactions of 1-(1,3-Benzothiazol-2-yl)-3-(R-benzoylthiourea)

Cited by 3 publications

References 27 publications

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Synthesis, computational studies and enzyme inhibitory kinetics of benzothiazole-linked thioureas as mushroom tyrosinase inhibitors

Insight into Positional Isomerism of N-(Benzo[d]thiazol-2-yl)-o/m/p-Nitrobenzamide: Crystal Structure, Hirshfeld Surface Analysis and Interaction Energy

Quantum Behaviour of Mg and Mg-Al-Zn Microstructure

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