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Abstract Computational studies revealed that dirhodium tetrakis(1,2,2‐triarylcyclopropanecarboxylate) (Rh2(TPCP)4) catalysts adopt distinctive high symmetry orientations, which are dependent on the nature of the aryl substitution pattern. The parent catalyst, Rh2(TPCP)4, and those with ap‐substituent at the C1 aryl, such as Rh2(p‐BrTPCP)4and Rh2(p‐PhTPCP)4, adopt aC2‐symmetric structure. Rh2(3,5‐di(p‐tBuC6H4)TPCP)4, 3,5‐disubstituted at the C1 aryl, adopts aD2‐symmetric structure, whereas catalysts with ano‐substituent at the C1 aryl, such as Rh2(o‐Cl‐5‐BrTPCP)4,adopt aC4‐symmetric structure.
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Modelling the effect of surface charging on plasma synthesis of ammonia using DFT
Non-equilibrium plasma has been found to have a synergistic effect on catalytic synthesis of NH3.
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- Award ID(s):
- 2029425
- PAR ID:
- 10545055
- Publisher / Repository:
- Royal Society of Chemistry
- Date Published:
- Journal Name:
- Physical Chemistry Chemical Physics
- Volume:
- 26
- Issue:
- 12
- ISSN:
- 1463-9076
- Page Range / eLocation ID:
- 9453 to 9461
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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