Urea oxidation reaction (UOR) is one of the potential routes in which urea-rich wastewater used as a source energy for hydrogen production. Metal–organic frameworks (MOFs) have promising applications electrocatalytic processes, although there are still challenges identifying MOFs' molecular regulation and obtaining practical catalytic systems. The current study sought to synthesize [Zn6(IDC)4(OH)2(Hprz)2]n (Zn-MOF) with three symmetrically independent Zn(II) cations connected via linear...

Clean energy conversion and storage require simple, economical, effective electrode materials to achieve promising results. The development of high-performance electrocatalysts with adequate stability cost-effectiveness is essential ensure low overpotentials toward the oxygen evolution reaction (OER). Herein, a cobalt-based metal-organic framework 4,4,4-6T14 topology in combination various ratios NiMn-layered double hydroxide (Co-MOF@X%NiMn-LDH, X = 5, 10, 20, 40%) applied as an...

Abstract Functional materials that respond to chemical or physical stimuli through reversible structural transformations are highly desirable for the integration into devices. Now, a new stable and flexible eightfold interpenetrated three‐dimensional (3D) metal–organic framework (MOF) is reported, [Zn(oba)(pip)] n (JUK‐8) based on 4,4′‐oxybis(benzenedicarboxylate) (oba) 4‐pyridyl functionalized benzene‐1,3‐dicarbohydrazide (pip) linkers, featuring distinct switchability in response guest...

Quantum crystallography is an emerging research field of science that has its origin in the early days quantum physics and modern when it was almost immediately envisaged X-ray radiation could be somehow exploited to determine electron distribution atoms molecules. Today can seen as a composite area at intersection crystallography, chemistry, solid-state physics, applied mathematics computer science, with goal investigating problems, phenomena features crystalline state. In this article,...

This work demonstrates the use of GruPol database to predict functional group dipole moments and polarizabilities glucagon in presence NaCl, simulating an electric charge distribution on protein's backbone. A new feature allows for inclusion ions protein backbone, effectively a salt predicting impact electrical properties. Glucagon was selected as proof-of-concept molecule due its relatively small chain, which enabled benchmarking against quantum mechanical calculations. Firstly, we...

π-Hole interactions between a metal-bound halide and quinoid ring are described in four novel isostructural co-crystals with the formula [Cu(terpy)ClX]·X′ 4 Q (terpy = 2,2′:6′,2′′-terpyridine; quinone; X Br, I; X′ Cl, Br).

Functional groups are fundamental units that play a crucial role in determining the chemical and physical properties of biomolecules. By understanding interactions these building blocks, it becomes possible to predict manipulate behavior biomolecules various contexts, offering insights into their structure, function, reactivity. For example, when one extracts information on functional-group dipole moments distributed polarizabilities is electrostatic electronic big assemblies with reasonably...

This paper describes the program PolaBer , which calculates atomic polarizability tensors from electric field perturbations of a partitioned electron density distribution. Among many possible partitioning schemes, is currently using quantum theory atoms in molecules and it interfaced to programs that apply such partitioning. The calculation follows idea suggested by Keith [ Quantum Theory Atoms Molecules: From Solid State DNA Drug Design (2007), edited C. F. Matta & R. J. Boyd. Weinheim:...

The possibility to determine electron-density distribution in crystals has been an enormous breakthrough, stimulated by a favourable combination of equipment for X-ray and neutron diffraction at low temperature, the development simplified, though accurate, models refined from experimental data progress charge density analysis often with theoretical work. Many years after first successful determination analysis, scientists face new challenges, example: (i) finer details atomic cores, (ii)...

The investigated co-crystal of 3-chloro- N -methylpyridinium iodide with tetrabromoquinone (3-Cl- -MePy·I·Br 4 Q) reveals a π-hole interaction between an anion and quinoid ring involving n → π* charge transfer. has partial negative (estimated to be in the range 0.08–0.11 e ) radical character, which is related black colour crystals (crystals neutral are yellow). A detailed X-ray density study revealed two symmetry-independent bond critical points anions carbon atoms ring. Their maximum...

The crystal structures of three polymorphs found for the addition complex urea and barbituric acid are described compared. Two monoclinic, space groups P2(1)/c Cc, whereas third is triclinic, P1. displacement electron density towards mesomeric forms, corresponding to tautomeric forms higher stability, molecule seem influence type hydrogen bonds formed, which in turn determines different packing topology polymorphs. While polymorphic can be easily differentiated at first-level graph-set...

With the purpose of rational design optical materials, distributed atomic polarizabilities amino acid molecules and their hydrogen-bonded aggregates are calculated in order to identify most efficient functional groups, able buildup larger electric susceptibilities crystals. Moreover, we carefully analyze how depend on one-electron basis set or many-electron Hamiltonian, including both wave function density theory methods. This is useful for selecting level that best combines high accuracy...

The Quantum Theory of Atoms in Molecules (QTAIM) to distribute the molecular polarizability tensors over submolecular sites is employed improve prediction local field crystals and therefore their linear second-order nonlinear optical susceptibilities. This extension two-step multiscale procedure intended better describe built molecules having complex shapes. When combined with a simple charge embedding approach account for crystal effects on (hyper)polarizabilities, this QTAIM theory (Q-LFT)...

A bio-relevant fluorescent supramolecular Co(<sc>ii</sc>)-complex selectively detects μM range toxic inorganic As(<sc>iii</sc>) in water and bacterial systems.

Herein, we present a detailed X-ray charge density study of the electron delocalization in five species chloranilic acid: neutral molecule, mono- and dianion, two chelating modes: bidendate (bis)bidentate. The experiments provide at bond critical points, which yields an accurate measure order (and therefore delocalization), complement previous literature our data on lengths extracted from crystal structures infrared spectra. Mapping electrostatic potential indicates electron-rich...

Flexible stimuli-responsive metal–organic frameworks have become promising candidates for numerous applications in gas-related technologies; however, the methods of fine tuning their responses are still limited and sought after. In this work, we demonstrate control over adsorption properties a flexible platform by incorporating halogen substituents (X = F, Cl, Br, I) into an eightfold interpenetrated isoreticular series [Zn(oba)(X-pip)]n (JUK-8X; X-pip 4-pyridyl-functionalized...

Rational design of organic building blocks provides opportunities to control and tune various physicochemical properties metal–organic frameworks (MOFs), including gas handling, proton conduction, structural flexibility, the latter which is responsible for new adsorption phenomena often superior compared rigid porous materials. In this work, we report synthesis, crystal structures, adsorption, conduction a flexible two-dimensional cadmium-based MOF (JUK-13-SO3H-SO2) containing sulfonated...

High-resolution single-crystal X-ray diffraction measurements at 100 K were performed for the two polymorphs of urea-barbituric acid co-crystals: (I) P2(1)/c and (II) Cc. Experimental theoretical charge density its properties analysed in order to confirm previous observation that studied barbituric molecules adopt different mesomeric forms, leading hydrogen-bond systems. Koch Popelier criteria applied distinguish between hydrogen bonds van der Waals interactions structures presented.

The accurate electron density and linear optical properties of l-histidinium hydrogen oxalate are discussed. Two high-resolution single crystal X-ray diffraction experiments were performed compared with functional calculations in the solid state as well gas phase. packing bond network accurately investigated using topological analysis based on quantum theory atoms molecules, Hirshfeld surface analysis, electrostatic potential mapping. refractive indices computed from couple perturbed...

Understanding electrostatics and electric properties of macromolecules is crucial in uncovering the intricacies their behavior functionality. The precise knowledge these enhances our ability to manipulate engineer for diverse applications, spanning from drug design materials science. Having that mind, we present here GruPol database approach characterize accurately predict dipole moments, static polarizabilities, electrostatic potential proteins subunits. method involves partitioning...

This is the first study on electron density distribution of urea and dicarboxylic acids co-crystals. The accurate two co-crystals with oxalic acid l-malic molecules discussed, basis high-resolution X-ray diffraction data collected at 80(2) K, compared functional theory calculations in a crystal structure as well gas phase. Rigid favors two-dimensional planar hydrogen bond networks, whereas flexible promotes layers helical arrangements those molecules. nature chemical bonding investigated...

The development of compounds with enhanced activity and selectivity by a conserved spatial orientation the pharmacophore elements has long history in medicinal chemistry. Rigidified are an example this concept. However, intramolecular interactions were seldom used as basis for conformational restraints. Here, we show weak that contribute to relatively well-conserved geometry N1-arylsulfonyl indole derivatives. structure analysis along quantum mechanics calculations revealed crucial impact...