Ionocovalency (IC), a quantitative dual nature of the atom, is defined and correlated with quantum-mechanical potential to describe quantitatively the dual properties of the bond. Orbiotal hybrid IC model scale, IC, and IC electronegativity scale, X(IC), are proposed, wherein the ionicity and the covalent radius are determined by spectroscopy. Being composed of the ionic function I and the cova...

We analyze in this article the evolution of the chemical bonding in group III nitrides (MN, M = Al, Ga, In), from the N-N bond dominated small clusters to the M-N bond dominated crystals, with the aim of explaining how the strong multiple bond of N(2) is destabilized with the increase in coordination. The picture that emerges is that of a partially ionic bond in the solid state, which is also p...

The chemical bond overlap properties were obtained for alkali halides NaY (Y = F, Cl, Br), alkaline-earth chalcogenides MX (M = Ca, Mg and X = O, S, Se) and alkali and alkali-earth metals (Li, Na, and Mg) in diatomic and solid-state systems using an embedding approach based on the frozen density functional theory to simulate the crystalline effects. The computational protocol established provid...

In this paper geometry optimization of two ionic complexes such as Cr042-Gly+1, and Mo042- Gly+I have been carried out at the HF and B3LYP levels oftheory with 6-31G* basis set in the gas phase. Moreover, chemical shift andnatural bond of orbital (NBO) of these compounds have been obtainedusing NMR and NBO methods. Finally, the obtained theoretical results werecompared with each other.

in this work, the ionic liquid triethylamine-bonded sulfonic acid {[et3n–so3h]cl}, n,n-diethyl-n-sulfoethanammonium chloride was used as a green acidic homogeneous catalyst to synthesis of 3,4-dihydropyrimidin-2(1h)-ones and 3,4-dihydropyrimidin-2(1h)-thiones as two categories of heterocycles, from aldehyde, dicarbonyl compound and urea or thiourea throughout the one-pot three components cycloc...

The solid state structure of Be[N(SiMe3)2]2 (1) was determined by in situ crystallisation and the bonding situation investigated by quantum chemical calculations. The Be-N bond is predominantly ionic, but some evidence for the presence of a partial Be-N double bond character was found.

This review presents the synergistic effect in the catalytic system of ionic liquids (ILs) for the synthesis of cyclic carbonate from carbon dioxide and epoxide. The emphasis of this review is on three aspects: the catalytic system of metal-based ionic liquids, the catalytic system of hydrogen bond-promoted ionic liquids and supported ionic liquids. Metal and ionic liquids show a synergistic ef...

The topological analysis of the gradient field of the electron localization function provides a convenient theoretical framework for the partition of the molecular space into basins of attractors having a clear chemical meaning. The basin populations are evaluated by integrating the one-electron density over the basins. The variance of the basin population provides a measure of the delocalizati...

Protocols for immunolabeling vary widely due to experimental goals. Interactions that contribute to antibody binding include hydrogen bonds, ionic bonds, hydrophobic interactions and van der Waals forces. The strength of each of these interactions is weak compared to a covalent bond. Consequently, a large number of noncovalent interactions are required to stabilize antibody binding to an antige...

A 19F solvatomagnetic comparison of 4-fluorophenol and 4-fluoroanisole yields a more reliable measurement the hydrogen-bond acceptance ionic liquids green solvents than solvatochromic method.