Magnetic moment quenching in small Pd clusters in solution

Small palladium clusters in vacuum show pronounced magnetic moments. With the help of Born–Oppenheimer molecular dynamics simulations based on density functional theory, we investigate for the paradigmatic examples of the Pd$$_{13}$$ 13 and the Pd$$_8$$ 8 cluster whether these magnetic moments prevail when the clusters are solvated. Our results show that the interaction with acetophenone quenches the magnetic moment. The reduction of the magnetic moment is a direct consequence of the electronic interaction between the Pd clusters and the solvent molecules, and not an indirect effect due to a different cluster geometry being stabilized by the solvation shell. Graphical Abstract

Alternative personnel solutions in the context of a pandemic: an assessment of options

The current legal means of labor legislation operating in the conditions of a pandemic and related, on the one hand, to the employer’s right to transfer an employee to a remote format of remote labor relations, and on the other, the employer’s obligation to suspend an employee who has not been vaccinated, are considered. The analysis of the main changes made to the Labor Code of the Russian Federation regarding the features of remote work and entered into force on January 01, 2021 is carried out. The norms concerning such key points for the remote format as the procedure for electronic interaction between an employee and an employer on employment issues, maintaining a work record, changing and terminating labor relations are considered.

Development of Long Wavelength Light-Absorptive Homopolymers Based on Pentaazaphenalene by Regioselective Oxidative Polymerization

We report the synthesis and absorption properties of homopolymers consisting of 1,3,4,6,9b-pentaazaphenalene (5AP). Oxidative polymerization in the Scholl reaction was accomplished, and various lengths of homopolymers can be isolated. It should be noted that we scarcely observed the generation of structural isomers at the connecting points, which is often observed in this type of reaction. Therefore, we were able to evaluate electronic structures of the synthesized homopolymers. In addition, it was observed that absorption bands were obtained in the longer wavelength region than the monomer. The computer calculation suggests that the highest occupied molecular orbital (HOMO) energy levels could be lowered by electronic interaction through spatially-separated HOMOs of 5AP. Moreover, we can evaluate the extension of the conjugated system through the meta-substituted skeleton and distance dependency of the main-chain conjugation.

One-Dimensional Bis(dipyrrinato)zinc(II)-Linked Porphyrinatozinc(II) Polymer: Synthesis, Exfoliation Into Single Wires, and Photofunctionality

One-dimensional bis(dipyrrinato)zinc(II)-linked porphyrinatozinc(II) polymer, 2 were synthesized by facile metal complexation reaction between 5,15-bis(3,5-dioctyloxyphenyl)-10,20-bis(dipyrrinato)porphyrinatozinc(II),1 and zinc(II) acetate. The bulky substituents on the porphyrin units allows 2 to be exfoliated into single molecular wires with a 2.8 nm height and 1.4 Om length. 2 exhibited promising photofunctionality derived from electronic interaction between bis(dipyrrinato)zinc and porphyrinatozinc(II) moieties, which can be engaged in energy transfer system such as photonic molecular wires.

Interfacial Electronic Effects in Co@N-Doped Carbon Shells Heterojunction Catalyst for Semi-Hydrogenation of Phenylacetylene

Metal-supported catalyst with high activity and relatively simple preparation method is given priority to industrial production. In this work, this study reported an easily accessible synthesis strategy to prepare Mott-Schottky-type N-doped carbon encapsulated metallic Co (Co@Np+gC) catalyst by high-temperature pyrolysis method in which carbon nitride (g-C3N4) and dopamine were used as support and nitrogen source. The prepared Co@Np+gC presented a Mott-Schottky effect; that is, a strong electronic interaction of metallic Co and N-doped carbon shell was constructed to lead to the generation of Mott-Schottky contact. The metallic Co, due to high work function as compared to that of N-doped carbon, transferred electrons to the N-doped outer shell, forming a new contact interface. In this interface area, the positive and negative charges were redistributed, and the catalytic hydrogenation mainly occurred in the area of active charges. The Co@Np+gC catalyst showed excellent catalytic activity in the hydrogenation of phenylacetylene to styrene, and the selectivity of styrene reached 82.4%, much higher than those of reference catalysts. The reason for the promoted semi-hydrogenation of phenylacetylene was attributed to the electron transfer of metallic Co, as it was caused by N doping on carbon.