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A DFT Exploration of Efficient Catalysts Based on Metal‐Salen Monomers for the Cycloaddition Reaction of CO 2 to Propylene Oxide
Author(s) -
Wu Tao,
Wang Tingting,
Sun Lei,
Deng Kaiming,
Deng Weiqiao,
Lu Ruifeng
Publication year - 2017
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201700043
Subject(s) - monomer , cycloaddition , catalysis , propylene oxide , chemistry , metal salen complexes , polymer chemistry , conjugated system , photochemistry , polymer , organic chemistry , copolymer , ethylene oxide
Using quantum chemistry calculations, we explored the interactions between non‐rare earth metal‐salophen complex (M‐Salen) monomers and propylene oxide (PO) and explored the catalytic mechanisms for the cycloaddition reaction of CO 2 to epoxides by the M‐Salen monomers. Our theoretical results demonstrated that a larger binding energy for M‐Salen interacting with PO results in a lower apparent barrier height for the cycloaddition reaction. The Cr III ‐Salen monomer possessed the lowest apparent barrier, while the Al III ‐Salen monomer showed the highest barrier along the reaction pathway, which are consistent with experimental results. In addition, a low apparent barrier was found for the Sc III ‐Salen monomer, suggesting another potential conjugated microporous polymer catalyst for CO 2 conversion.