Multiple Bonding Between Group 3 Metals and Fe(CO)3−

Heteronuclear Group 3 metal/iron carbonyl anion complexes ScFe(CO)₃⁻, YFe(CO)₃⁻, and LaFe(CO)₃⁻ are prepared in the gas phase and studied by mass-selective infrared (IR) photodissociation spectroscopy as well as quantum-chemical calculations. All three anion complexes are characterized to have a metal–metal-bonded C_3v equilibrium geometry with all three carbonyl ligands bonded to the iron center and a closed-shell singlet electronic ground state. Bonding analyses reveal that there are multiple bonding interactions between the bare group-3 elements and the Fe(CO)₃⁻ fragment. Besides one covalent electron-sharing metal–metal σ bond and two dative π bonds from Fe to the Group 3 metal, there is additional multicenter covalent bonding with the Group 3 atom bonded to Fe and the carbon atoms.     

Richtlinien für die Präsentation der Methoden bei der Publikation von Rechenergebnissen – Teil B: Semiempirische Berechnung der elektronischen Struktur von Molekülen

Die Übersetzung basiert auf den „Guidelines for Presentation of Methodological Choices in the Publication of Computational Results. B. Semiempirical Electronic Structure Calculations“ des Subcommittee on Theoretical Chemistry der Commission on Molecular Structure and Spectroscopy der Physical Chemistry Division der International Union of Pure and Applied Chemistry, veröffentlicht in Pure Appl. Chem. 2000 , 72, 1149–1452. Das Original wurde von James J. P. Stewart (Stewart Computational Chemistry, Colorado Springs, USA) für die Veröffentlichung vorbereitet.