Bonding in Bis(pentalene)dimolybdenum:  Density Functional Calculations on Mo₂(C₈H₆)₂ and Photoelectron Spectroscopy of Mo₂(C₈H₄(1,4-SiPrⁱ₃)₂)₂

Abstract

He I and He II photoelectron spectra are reported for Mo 2 [C 8 H 4 (1,4-SiPr i 3 ) 2 ] 2 . Density functional calculations on the model compound Mo 2 (C 8 H 6 ) 2 give a structure with bond lengths and ionization energies in good agreement with those found for Mo 2 [C 8 H 4 (1,4-SiPr i 3 ) 2 ] 2 . Fragment analysis of the bonding in Mo 2 (C 8 H 6 ) 2 indicates a double bond between the two Mo atoms. The bonding to the pentalene ligands is very covalent and resembles that found for simple metallocenes.