| Theoretical study of the CO dissociation mechanism in [(ƞ5-C5H5) Fe (CO)2(ƞ1-C5H5)] |
| کد مقاله : 1161-PHYCHEM23 |
| نویسندگان |
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الهام سادات طباطبایی *1، مریم دقیقی اصلی2 1دانشکده شیمی فیزیک ، دانشگاه الزهرت 2دانشگاه آزاد اسلامی، واحد تهران مرکزی |
| چکیده مقاله |
| in this study, using theoretical calculations of DFT density functions, CO substitution reactions in cyclopentadiene and indenyl ligands in complexes [(ƞ5-C5H5) Fe (CO)2(ƞ1-C5H5)] (I) Which leads to the formation of sandwich complex Fe(η5-C5H5)2 were investigated. The first CO substitution giving an η2-Cp complex has a higher barrier than the second CO substitution giving an η5-Cp complex. Calculations show that first and second CO substitution reactions different take place through the formation of two monochromonyl Endo and Exo isomeric. Finally, it was found that the pathway is more accessible to the CO substitution reaction through the Exo-isomer intermediate. |
| کلیدواژه ها |
| Density functional theory, activation energy barrier, first and second CO substitution reactions, cyclopentadienyl ligand, monocarbonyl intermediate, Exo isomer |
| وضعیت: پذیرفته شده برای ارائه شفاهی |