Diverse Self-Assembled Molecular Architectures Promoted by C-H···O and C-H···Cl Hydrogen Bonds in a Triad of α-Diketone, α-Ketoimine, and an Imidorhenium Complex: A Unified Analysis Based on XRD, NEDA, SAPT, QTAIM, and IBSI Studies.

X-ray structural elucidation, supramolecular self-assembly, and energetics of existential noncovalent interactions for a triad comprising α-diketone, α-ketoimine, and an imidorhenium complex are highlighted in this report. Molecular packing reveals a self-assembled 2D network stabilized by the C-H···O H-bonds for the α-diketone (benzil), and the first structural report of Brown and Sadanaga stressing on the prevalence of seems to be an oversimplified conjecture. In the α-ketoimine, the imine nitrogen atom undergoes intramolecular N···H interaction to render itself inert toward intermolecular C-H···N interaction and exhibits two types of C-H···O H-bonds in consequence to generate a self-assembled 2D molecular architecture.

Noncovalent and Covalent O-H···O Interactions in PPhO Cocrystals: A Correlation Study Involving QTAIM, SAPT, NBO, and IBSI Methods.

PPhO.hemihydrate polymorphs and 11 assorted PPhO cocrystals collectively constitute a reliable stock to pursue a systematic analysis aiming to investigate the impacts of some vital issues on the TPPO.H-bond donor aggregates.

An account of noncovalent interactions in homoleptic palladium(II) and platinum(II) complexes within the DFT framework: A correlation between geometries, energy components of symmetry-adapted perturbation theory and NCI descriptors.

The present work addresses the underlying nature of weak noncovalent interactions (NCIs) in the self-assembled dimers of two square planar palladium(II) and platinum(II) complexes [Pd(Hida)] () and [Pt(Hida)] () (Hida = monoprotonated iminodiacetate) within the framework of density functional theory (DFT) in gas phase. Initial geometries of the dimers in different spatial orientations were extracted from the X-ray crystal structures, reported earlier, and optimized with three dispersion-corrected functionals that are frequently used to explore NCIs. The BP86-D3, M062X-D3 and B97X-D3 functionals have been used to test their performances over the present systems.

Evolution of the single-mode Rayleigh-Taylor instability under the influence of time-dependent accelerations.

From nonlinear models and direct numerical simulations we report on several findings of relevance to the single-mode Rayleigh-Taylor (RT) instability driven by time-varying acceleration histories. The incompressible, direct numerical simulations (DNSs) were performed in two (2D) and three dimensions (3D), and at a range of density ratios of the fluid combinations (characterized by the Atwood number). We investigated several acceleration histories, including acceleration profiles of the general form g(t)∼t^{n}, with n≥0 and acceleration histories reminiscent of the linear electric motor experiments.