Spin uncoupling in ethylene activation by palladium and platinum atoms

✍ Scribed by Boris Minaev; Hans Ågren

• Book ID: 101254831
• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 272 KB
• Volume: 72
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1999)72:6<581::aid-qua5>3.0.co;2-r

✦ Synopsis

Spin-dependent effects in complex formation reactions of the ethylene molecule with palladium and platinum atoms were studied by electron correlation calculations with account of spin᎐orbit coupling. Simple correlation diagrams illustrating spin-uncoupling mechanisms were obtained, showing that the low spin state of the transition-metal atom or the transition-metal atom complex is always more reactive than are the high spin states because of the involvement of the triplet excited molecule in the chemical activation. Spin᎐orbit coupling calculations of the reaction between a platinum Ž 3 . atom and ethylene explain the high-spin Pt D reactivity as due to an effective spin flip at the stage of the weak triplet complex formation.