Abstract
13C NMR, UV-PES, and CNDO theoretical results of Fe3(CO)9(μ3-η2-EtC2Et) are reported. 13C alkyne resonances have very different chemical shifts according to the different coordination environments of the two acetylenic carbon atoms. Variable-temperature NMR experiments indicate localized exchange processes of the carbonyls at each Fe(CO)3 unit. The gas-phase UV-PE spectrum is assigned by comparison arguments with data on simpler related systems. The CNDO results contribute to the discussion of the PE data and provide interesting insights into the alkyne-cluster bonding mechanism. The relevant role of the cluster-↠alkyne back-donation is stressed by both the experimental and theoretical data. The qualitative picture of the electronic structure proposed by Blount et al. receives strong support by the present theoretical data.
Lingua originale | Inglese |
---|---|
pagine (da-a) | 430-434 |
Numero di pagine | 5 |
Rivista | Organometallics |
Volume | 2 |
Numero di pubblicazione | 3 |
DOI | |
Stato di pubblicazione | Pubblicato - mar 1983 |
Pubblicato esternamente | Sì |