In the work, a quinoline-appended acylhydrazone H2L was designed and prepared via a Schiff base condensation reaction of quinoline-2-formaldehyde and salicylhydrazide. Further, a new zinc(II) complex, [Zn(HL)2]·H2O was synthesized by the reacting of the ligand H2L and Zn(NO3)2·6H2O in dichloromethane/ethanol solution. The ligand and its Zn(II) complex were elucidated via UV–Vis, FT-IR, DFT calculation, Hirshfeld surfaces, MEP & IRI analyses, and X-ray single-crystal diffractions. The results of Hershfield surface analysis showed that there are obvious hydrogen bond interactions and CH···π mutual effect in the Zn(II) complex. In addition, solid-state photoluminescence properties indicated that H2L and its Zn(II) complex represent uncommon luminescent mechanochromism tuned via intermolecular hydrogen bonds. 

Crystal structure and luminescent mechanochromism of a quinoline-appended acylhydrazone ligand and its Zn(II) complex

Although FeCrAl ternary alloy is a promising high-temperature material, the structural features of the FeCrAl remains controversial. To understand the structural features and the related mechanical properties, here, we apply the first-principle method to study the structural stability, mechanical and thermodynamic properties of FeCrAl ternary alloy. Two FeCrAl phases: cubic and orthorhombic structures are designed and discussed. The calculated results show that two FeCrAl ternary alloys are thermodynamically stable at the ground state. In particular, the orthorhombic FeCrAl has better thermodynamically stable in comparison to the cubic FeCrAl. It is found that two FeCrAl ternary alloys exhibit mechanical stability based on the Born stability criteria. Importantly, we predict that two FeCrAl ternary alloys show ductility and plasticity. The orthorhombic FeCrAl shows the stronger volume deformation resistance and higher elastic stiffness in comparison to the cubic FeCrAl. Naturally, the high elastic modulus of the orthorhombic FeCrAl is related to the strong localized hybridization between Fe atom, Cr atom and Al atom in a layered structure. Finally, it is found that the calculated Debye temperature of the orthorhombic FeCrAl is higher than the cubic FeCrAl. 

Exploring the phase stability, mechanical and thermodynamic properties of FeCrAl ternary alloy

What is the shape of a more flexible salamo-type ligand? Unexpectedly single crystals of the ligand and a uncommon tetranuclear chloride-bridged complex with Ni(II) [Ni4(L)2(µ2-Cl)2(µ3-OMe)2(MeOH)2] were acquired. Single-crystal X-ray analyses revealed the true structure of the ligand to be a twisted rectilinear shape, with a unique structure providing a diverse coordination environment for the metal ions. The involvement of halogens in the bridging is uncommon, and Single-crystal X-ray analysis of the complex showed that each deprotonated methoxy group bridges three Ni(II) metals, and then three Ni(II) metals are bridged by two chloride ions, each chloride ion bridges two Ni(II) metals. At this point the geometries of all four Ni(II) atoms adopt 6-coordinated octahedral configurations. It was demonstrated in UV-visible titration test that the metal-to-ligand ratios in solution and the structure of the complex obtained by single-crystal X-ray analysis are consistent. The properties were predicted analytically by DFT theory calculations and the UV-vis absorption spectra obtained by TD-DFT theory calculations in general coincide with the test results. The weak interactions in the complex were analyzed by cell freedom, Hirshfed surface analysis, ESP and IRI calculations. Finally, the fluorescence properties were explored in detail. 

Structural, fluorescent and theoretical studies of a more flexible salamo-type ligand and its uncommon tetranuclear chloride-bridged nickel(II) complex

Investigating poly-nuclear Zn(II) and Ni(II) complexes based on a formyl-appended single salamo-type ligand

A more flexible 3-methoxysalamo-like ligand H2L and its dinuclear Cu(II) complex [Cu2(L)(NO3)2] (1) and novel trinuclear Co(II) complex [{Co3(L)2(µ3OAc)2}2]⋅9CH2Cl2 (2) were synthesized. The self-assembly reaction was driven by the unique N,O-donor coordination environments. Single crystal X-ray diffraction analysis showed that two Cu(II) atoms occupy the N2O2 and O4 cavities of the ligand (L)2− unit in complex 1, respectively, and two oxygen atoms on the two mono-dentate nitrate groups have also participated in the coordination for the charge balance of complex 1. The stretching of chemical bonds of complex 1 can be perfectly explained by the Jahn-Teller effect. The novel salamo-based Co(II) complex 2 containing µ3OAc− coordination mode was discovered for the first time. The trinuclear Co(II) complex embodies the advantage of the salamo-based ligand, which has a good flexible form. The binding ratio of the ligand to the Co(II) center was verified by a UV–Vis titration experiment, which is consistent with the single crystal X-ray diffraction result. The energy gaps between the ligand and complexes 1 and 2 were obtained by DFT calculations, and a new theory-softness was proposed. The degree of softness affected the shapes of the complexes. Hirshfeld analysis, IRI, and electrostatic potential proved the existence of hydrogen bond, π···π, CH···π interactions, and van der Waals force. These weak interaction forces affected the structures of the complexes. Finally, the fluorescence properties of the ligand and its complexes were studied. 

Synthesis, structure, theoretical studies, and properties of dinuclear Cu(II) and novel trinuclear Co(II) complexes with a more flexible 3-MeOsalamo-like ligand

Weak interactions are not negligible in layered structures and contribute strongly in their physical behaviors. Thanks to NL-vdW functionals and analysis methods of the electron density, their analysis is possible, which allows to better understand their effects on the different physical properties of solids. We have studied the role of weak interactions on structural properties, mechanical stability and optoelectronic behavior of LiGaTe2 under hydrostatic pressure effect. This study has shown that the contribution of weak interactions is not negligible in LiGaTe2. It has also been found that LiGaTe2 loses its mechanical stability by exceeding 5.64 GPa. NCI Analysis method has shown that weak repulsive interactions are more dominant than attractive ones and Li–Te bond has a strong ionic character, while Ga–Te bond is covalent. The optical properties for the different pressures have been studied by analyzing the variation of the dielectric function and that of the absorption coefficient.

Insight into the role of weak interactions on optoelectronic properties of LiGaTe2-chalcopyrite under pressure effect: DFT-D3, NCI and QTAIM investigations

First-principles calculations to investigate structural, elastic and thermodynamic properties of new M2ScSnC2 (M=V or Nb) quaternary compounds for 312 MAX phases

Recently, MAX phases have attained considerable technological interest owing to their two inherent properties metallic and ceramic properties. This study extensively examined Nb2ScAC2 MAX phases using DFT, to assess the structural, mechanical, electronic, and Thermal characteristics. Firstly, the stability of these two compounds was confirmed through the formation energy, elastic constants (Cij), and phonon band structure, which confirmed their thermodynamic, mechanical, and dynamical stability. The optimized lattice parameters of these compounds were examined and then utilized to calculate the physical properties of the Nb2ScAC2 compound. Our compounds are brittle due to their Pugh's ratio of less than 1.75. The covalent bonding of the structure revealed by the Poisson ratio is less than 0.25 for the two compounds. The Nb2ScAC2 material is anisotropic, and Nb2ScAlC2 is harder than Nb2ScSiC2.The metallic character of the materials was affirmed by the electronic band structure analysis. Calculated thermal properties such as Debye temperature and minimum and lattice thermal conductivity reveal that both compounds have the potential to enhance their deployment in thermal barrier coating materials. On the other hand, the high melting temperatures indicate that our compounds could potentially be utilized in demanding or severe conditions. Finally, the thermodynamic characteristics, comprising the isochoric heat capacity (Cv) and Debye temperature (ϴD) were analyzed subjected to high temperatures and pressures. The optical constants such as real and imaginary parts of the dielectric function, refractive index and reflectivity, are investigated. The current study recognizes these two compounds as promising candidates for utilization in modern technologies and diverse industries. 

Numerical simulation studies of the new quaternary MAX phase as future engineering applications: The case study of the Nb2ScAC2 (A = Al, Si) compounds

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Insight into the role of weak interactions on optoelectronic properties of LiGaTe2-chalcopyrite under pressure effect: DFT-D3, NCI and QTAIM investigations

First-principles calculations to investigate structural, elastic and thermodynamic properties of new M2ScSnC2 (M=V or Nb) quaternary compounds for 312 MAX phases

Numerical simulation studies of the new quaternary MAX phase as future engineering applications: The case study of the Nb2ScAC2 (A = Al, Si) compounds