Ni has applications in batteries, microchips, aerospace, medical equipment, power generation, and automotive industries but corrosion, erosion, and wear can destruct the surface and make it inept for the applications mentioned above. Carbonaceous reinforcements of carbon nanotubes (CNT), graphene, diamond, diamond‐like carbon, and fullerene have supplemented the performance of Ni coatings. Electrochemical (ED) and electrophoretic deposition (EPD) are widely used techniques to deposit coating. This review encompasses an overview of research progress in the domain of ED and EPD of Ni with carbonaceous reinforcements along with the influencing parameters, mechanism of deposition, description of types, and potential applications of carbonaceous reinforcements. The ample depiction on mechanical, tribological, and electrochemical properties reveals an amended hardness (610 Hv), elastic modulus (240 GPa), wear resistance (wear rate ≈2 × 10−5 mm3 N m−1) and corrosion resistance (Icorr = 0.398 µA cm−2) of Ni‐carbonaceous deposit coatings. Nonetheless, the interconnection of experimental evaluations along with the theoretical studies using first‐principles density functional theory, ab initio, and computational simulations can also deliver a new insight to structural stability, electronic properties, and interfacial mechanism of Ni‐carbonaceous coatings. Thus, this review in detail presents the correlative narration of experimental and theoretical studies of Ni‐carbonaceous depositions that provide multifunctional and prominent research direction on multifunctional coatings.

No abstract

The topological features of the charge densities, ρ(r), and the chemical reactivity of two most biologically relevant and chemically interesting scaffold systems i.e. trans-communic acid and imbricatolic acid have been determined using density functional theory. To identify, characterize, and quantify efficiently, the non-covalent interactions of the atoms in the molecules have been investigated quantitatively using Bader's quantum theory of atoms-in-molecules (QTAIM) technique. The bond path is shown to persist for a range of weak H···H as well as C···H internuclear distances (in the range of 2.0–3.0 Å). These interactions exhibit all the hallmarks of a closed-shell weak interaction. To get insights into both systems, chemical reactivity descriptors, such as HOMO–LUMO, ionization potential, and chemical hardness, have been calculated and used to probe the relative stability and chemical reactivity. Some other useful information is also obtained with the help of several other electronic parameters, which are closely related to the chemical reactivity and reaction paths of the products investigated. Trans-communic acid seems to be chemically more sensitive when compared with imbricatolic acid due to its experimentally observed higher half-maximal inhibitory concentration (bioactivity parameter) value, which is in accordance with its higher chemical reactivity as theoretically predicted using density functional theory-based reactivity index. The quantum chemical calculations have also been performed in solution using different solvents, and the relative order of their structural and electronic properties as well as QTAIM-based parameters show patterns similar to those observed in gas phase only. This study further exemplifies the use and successful application of the bond path concept and the quantum theory of atoms-in-molecules.

This work presents the synthesis and characterization as well as crystal structure determination of a biologically relevant, chemically and medicinally interesting isolated solids‐state crystal structure of its ethanol inclusion compound, 2‐(5,5‐dimethyl‐3‐oxocyclohex‐1‐en‐1‐yl) Hydrazinecarbothioamide for the first time in the literature. The molecules pack itself in the crystal lattices via intermolecular interactions. The stability due to the role of H‐bond(s) in the title compound and its packed cell, were quantitatively investigated by topological analysis based on Bader′s quantum theory of atoms in molecules (QTAIM) to characterize these interactions. The chemical, as well as topological properties of the electron densities, ρ(r) of the title system and its packed cell have been studied using DFT approach. Chemical reactivity of both species has also been calculated using HOMO‐LUMO, ionization energy, hardness, and chemical potential along with their molecular electrostatic potential and total electron density plots. In order to gain better insight into the role of H‐bonding interaction(s), the theoretically investigated binding energies revealed that crystal within the lattice unit (packed cell) having more intermolecular stabilizing interactions has been found to be more stable than its molecular unit using DFT method and ab initio modeling which is fairly supported by the experimentally predicted H‐bonding interaction(s) and QTAIM based topological parameters.