Table 6. Selected M06L-DFT-Computed Bond Lengths (Å) for Complexes 7 to 9 and Their Isomers^a.

Param	7	syn-7P	anti-7P	8	TS1	8-P	9	TS2	9-P
Mo–Re	3.084	3.160	3.223	3.068	3.155	3.168
Mo–P	2.661	2.498	2.556	2.670	2.582	2.489	2.620	2.540	2.537
Mo–S	2.461	2.585	2.572	2.457	2.495	2.562	2.493	2.510	2.536
Re–S	2.510			2.500	3.065		2.611	3.160
Re–P		2.473	2.447		2.860	2.468		3.097	2.671
P–S	2.116	2.044	2.053	2.118	2.096	2.061	2.127	2.104	2.053
ΔG	0	+77	+61	0	+91	+29	0	+55	–6

^aRelative Gibbs free energies at 298.15 K (ΔG) given in kJ/mol as the last entry, relative to the κ¹_S:η² isomers. The central MoPSRe core for different isomers of compounds 7 to 9 is sketched above, with L = CNPh, Mo = MoCp(CO)₂ in all cases, and Re = Re(CO)₃ (7), Re(CO)₄ (8) and Re(CO)₅ (9).