Strong electronic interaction enhanced electrocatalysis of copper phthalocyanine decorated Co-MOF-74 toward highly efficient oxygen evolution reaction.

Metal-organic frameworks (MOFs) have been identified as promising electrocatalysts for the oxygen evolution reaction (OER). However, most of the reported MOFs have low electrical conductivity and poor stability, and therefore addressing these problems is crucial for achieving higher electrocatalytic performance. Meanwhile, direct observations of the electrocatalytic behavior, which is of great significance to the understanding of the electrocatalytic mechanism, remain highly challenging.

Solvation controlled excited-state dynamics in a donor-acceptor phenazine-imidazole derivative.

In the past few decades, significant efforts have been devoted to developing phenazine derivatives in various fields such as medicine, pesticides, dyes, and conductive materials owing to their highly Stokes-shifted fluorescence and distinctive photophysical properties. The modulation of the surrounding environment can effectively influence the luminescent behavior of phenazine derivatives, prompting us to investigate the solvent effect on the excited state dynamics. Herein, we present the solvent controlled excited state dynamics of a novel triphenylamine-based phenazine-imidazole molecule (TPAIP) through steady-state spectra and femtosecond transient absorption spectra.

Computational exploration for possible reaction pathways, regioselectivity, and influence of substrate in gold-catalyzed cycloaddition of cyanamides with enynamides.

The current work focuses on the DFT calculation of the rational mechanism and catalytic activity of the gold(i)-catalyzed isotetradehydro-Diels-Alder cycloaddition of cyanamides and enamides to substituted 2,6-diaminopyridines. IPrAuCl is used as a model catalyst to catalyze cyanamide and enynamide reactants with different substituents in DCM as a research system. DFT data indicates that the catalytic cycle starts from the triple bond coordination between the catalyst's gold cation and the enamide to obtain the gold π-complex, and the cyanamide attacks the alkynyl carbon atom from different directions to generate two reaction channels of five-membered and six-membered heterocycles, respectively.

DFT study on the synthesis of trifluoroacetophenone from palladium complex LPd(Ph)CF (L = Xantphos or DtBPF) and CO.

The carbonylative trifluoromethylation reaction mechanism of palladium complex LPd(Ph)CF (L = Xantphos or DtBPF) and CO to synthesize trifluoroacetophenone was calculated using the density functional theory B3LYP method. In this paper, we conducted a computational study on the competition mechanism of two different products trifluorotoluene and trifluoroacetophenone. The calculation result reveals (1) CO insertion and reduction-elimination are two key steps in palladium-catalyzed reactions; (2) for the palladium complex (Xantphos)Pd(Ph)CF, the resulting product trifluoroacetyl has a lower activation energy and higher reactivity; and (3) for the metal palladium ligand DtBPF, the small energy difference between the two products indicates that the stereoselectivity of the product is relatively poor.

Theoretical study of rhodium(III)-catalyzed synthesis of benzoxepine and coumarin.

The mechanisms of the rhodium-catalyzed cycloaddition of 2-vinylphenol with diphenylacetylene and carbon monoxide have been studied using density functional theory calculations at the B3LYP/6-31G (d, p) (Lanl2dz for Rh) level of theory. The SMD solvation model was used in MeCN solvents at M06-2X/6-311 ++ G (d, p) (Lanl2dz (f) for Rh) levels using a single-point calculation to consider the solvent effect. The calculation results show that there are two competitive reaction pathways for the cycloaddition reaction of rhodium-catalyzed synthesis of benzohexine and coumarin.