Skip to main content
. 2022 Jul 7;13(32):9147–9158. doi: 10.1039/d2sc02358j

Comparison of the carbonyl ligands of [7a]2+/[7b]2+ with M(CO)5 and [M(CO)6]2+ (M = Ru, Os) using the hitherto applied methods. The CO-bond lengths dC–O are the averages of the respective carbonyl ligands in the solid state structures [7a]2+[Al(ORF)4]2·2C6F4H2 and [7b]2+[F{Al(ORF)3}2]2·C6F4H2.

Ru(CO)5/Os(CO)5 [7a]2+/[7b]2+ [Ru(CO)6]2+/[Os(CO)6]2+
COcen,eq COaverage COout,eq COout,ax
d C–O 1.126(2)/1.130(4) 1.126(2)/1.126(6) 1.122(2)/1.121(6) 1.121(2)/1.123(6) 1.115(2)/1.105(5) 1.100(8)/1.109(11)
d M–C 1.941(13)ax& 1.961(9)eq/1.982(20)ax & 1.937(19)eq 1.964(1)/1.963(4) 1.979(2)/1.981(5) 1.981(2)/1.988(5) 1.999(1)/1.987(4) 2.023(3)/2.020(8)
δ 13CCO/ppm 200.4/182.6 195.1/176.8 186.0/ 185.0/163.8 171.5/ 168.8/150.6
Created by potrace 1.16, written by Peter Selinger 2001-2019 (CO)av/cm−11 -/- 2103/2095 2120/2115 2135/2132 2153/2150 2220/2216
Δ Created by potrace 1.16, written by Peter Selinger 2001-2019 (COfree)/cm −40/−48 −23/−27 −8/−11 +10/+7 +77/+73
k CO/N m−1 1728ax & 1653eq/- 1767/1754 1843/1845 1846/1842 1981/2039 2048/2059
q CO (QTAIM) −0.157/−0.180 −0.090/−0.125 −0.022/−0.046 −0.008/−0.026 +0.055/+0.030 +0.150/+0.128
q M (QTAIM) 0.787/0.900 M cen = 0.610/0.668 M av = 0.771/0.883 M out = 0.851/0.990 1.099/1.231