Molecular orbital analysis of the trend in B-11 NMR chemical shifts for (Cp*M)(2)B5H9 (M = Cr, Mo, W; Cp* = eta(5)-C5Me5)

Journal article

The 11B NMR shifts of the two types of boron atoms directly bonded to the metal atoms in (Cp*M)2B5H9 (M = Cr, Mo, W) experience a large systematic shift to higher field in going from Cr to Mo to W, whereas the shifts for the boron atoms connected to the metal atoms via M-H-B bridge bonds are invariant. The origin of this behavior is traced to two high-lying filled MO's and two low-lying unfilled MO's, both of which have metal and boron character. The energy differences of these sets of MO's correlate well with the observed chemical shifts, and the properties of these MO's provide an explanation of the observations and a comment on the nature of the boron-metal cluster bonding.

Authors: Weller, A; Fehlner, T

• Publication status: Published
• Journal: ORGANOMETALLICS
• Volume: 18
• Issue: 3
• Pages: 447-450
• Publication date: 1999-02-01
• DOI: 10.1021/om980808g
• EISSN: 1520-6041
• ISSN: 0276-7333
• Language: English