In this work the H2 adsorption at a Cu(I)-SSZ-13 exchanged zeolite was theoretically investigated. A systematic cluster approach was used and different density functionals (B3LYP, B3LYP-D3(BJ), M06L, PBE, PBE-D3(BJ) and...

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The reaction mechanisms of carbon dioxide and cyclohexene oxide copolymerization catalyzed by four different zinc(II)-magnesium(II) catalysts were computationally studied using the density functional theory at the BP86-D3(BJ)/def2-TZVP/SMD//BP86-D3(BJ)/def2-SVP/SMD level of theory. The results showed that the most effective catalyst was the ZnMg system, in which poly(cyclohexene carbonate) was the preferred product, followed by the side product cis-cyclohexene carbonate. The QTAIM, NCI and ELF analysis performed to understand the role of metals in the reaction showed that ligands and substrates interact more strongly with zinc(II) centers compared to magnesium(II) centers. Furthermore, the Zn-I interaction at the M1 position was stronger than the Mg-I interaction at the same position. All these results indicate a synergism between the metals Zn and Mg, which makes Zn(II)Mg(II) the best combination for the reaction.

The reaction mechanisms of carbon dioxide and cyclohexene oxide copolymerization catalyzed by four different zinc(II)-magnesium(II) catalysts were computationally studied using the density functional theory at the BP86-D3(BJ)/def2-TZVP/SMD//BP86-D3(BJ)/def2-SVP/SMD level of theory. The results showed that the most effective catalyst was the ZnMg system, in which poly(cyclohexene carbonate) was the preferred product, followed by the side product cis-cyclohexene carbonate. The QTAIM, NCI and ELF analysis performed to understand the role of metals in the reaction showed that ligands and substrates interact more strongly with zinc(II) centers compared to magnesium(II) centers. Furthermore, the Zn-I interaction at the M1 position was stronger than the Mg-I interaction at the same position. All these results indicate a synergism between the metals Zn and Mg, which makes Zn(II)Mg(II) the best combination for the reaction.

The reaction mechanism of reaction reported by Onodera et al4 was studied in the M06L/Def2SVP level of theory. Two possible reaction products were characterized, named as product a and product b, where product a that was identified in the experimental study is due to a exergonic reaction and product b due to a endoergonic reaction.