Hexa-cata-hexabenzocoronene nanographene as a promising anode material for Mg-ion batteries.

We investigated the possible use of a hexa-cata-hexabenzocoronene nanographene (HCHN) as an anode material for Mg-ion batteries (MIBs) implementing the B3LYP-gCP-D3/6-31G* scheme. The Mg cation or atom is adsorbed on the HCHN with the adsorption energy of - 200.3 or - 4.

Cross-Dehydrogenative Coupling Reactions Between C(sp)-H and X-H (X = N, P, S, Si, Sn) Bonds: An Environmentally Benign Access to Heteroatom-Substituted Alkynes.

Form a green and sustainable chemistry point of view, cross-dehydrogenative coupling (or oxidative cross-coupling) reactions have been recognized as environmentally sustainable and atom economical synthetic routes for the construction of new carbon-carbon and carbon-heteroatom bonds, since no pre-functionalization of starting materials is required. In the past few years, the direct coupling of sp-hybridized C-H bonds with heteroatom-H bonds has received much attention because of the importance of heteroatom-substituted alkynes in organic and medicinal chemistry. This review examines the recent developments in cross-dehydrogenative coupling reactions between C(sp)-H and X-H (X = N, P, S, Si, Sn) bonds, with a particular focus on the mechanistic aspects of the reactions.

On lithium doping in two stable nano-flakes of the B: The double-ring versus the quasiplanar configuration.

The stable local minima due to the addition of the Li atom to the double-ring and the quasiplanar configurations of the B molecule have been searched on the doublet potential energy surface to reveal the structural and electronic features of the Li@B system. We report two and seven stable local minima without imaginary vibrational frequency for the Li@B(double-ring) and the Li@B(quasiplanar) systems, respectively. The criteria of the adsorption energy, the vertical ionization (VI) energy, the deformation energy, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy gap, the atomic charges, the spin density distribution, the electron transfer (ET), atoms in molecules (AIM) analysis and the nonlinear optical (NLO) properties have been investigated for all the reported molecules of the Li@B system in the present paper.

Propargylamines: versatile building blocks in the construction of thiazole cores.

Thiazoles and their hydrogenated analogues are not only key structural units in a wide variety of natural products but they also constitute important building blocks in medicinal chemistry. Therefore, the synthesis of these compounds using new protocols is always interesting. It is well known that -propargylamines can undergo a number of cyclization reactions to produce various nitrogen-containing heterocycles.

Na-ion batteries based on the inorganic BN nanocluster anodes: DFT studies.

It has been recently indicated that the Li-ion batteries may be replaced by Na-ion batteries because of their low safety, high cost, and low-temperature performance, and lack of the Li mineral reserves. Here, using density functional theory calculations, we studied the potential application of BN nanoclusters as anode in Na-ion batteries. Our calculations indicate that the adsorption energy of Na and Na are about -23.