Table 1.

Computed Gibbs energy variations [kcal mol⁻¹; C-PCM/r²SCAN-3c calculations] for the heterolysis of the M-Hg bonds in selected complexes. C-PCM/r²SCAN-3c, acetone as continuous medium.

Complex	[M(HgY)Ln]n+ → [MLn](n−1)+ + [HgY]+	[M(HgY)Ln]n+ → [MLn](n+1)+ + [HgY]−
[Cr(HgCl)(η5-C5H5)(CO)3]	76.8	52.5
[Cr(HgBr)(η5-C5H5)(CO)3]	73.2	51.1
[Cr(HgI)(η5-C5H5)(CO)3]	67.2	51.1
[Mo(HgCl)(η5-C5H5)(CO)3]	78.6	53.1
[Mo(HgBr)(η5-C5H5)(CO)3]	74.8	51.6
[Mo(HgI)(η5-C5H5)(CO)3]	68.6	51.3
[W(HgCl)(η5-C5H5)(CO)3]	80.1	55.4
[W(HgBr)(η5-C5H5)(CO)3]	76.2	53.7
[W(HgI)(η5-C5H5)(CO)3]	69.9	53.4
[Co(HgCl)(η5-C5H5)(CO)2]+	51.1	87.1
[Co(HgBr)(η5-C5H5)(CO)2]+	47.8	85.9
[Co(HgI)(η5-C5H5)(CO)2]+	42.7	86.7
[Rh(HgCl)(η5-C5H5)(CO)2]+	51.9	81.2
[Rh(HgBr)(η5-C5H5)(CO)2]+	48.5	80.1
[Rh(HgI)(η5-C5H5)(CO)2]+	43.3	80.8
[Ir(HgCl)(η5-C5H5)(CO)2]+	55.9	87.6
[Ir(HgBr)(η5-C5H5)(CO)2]+	52.3	86.2
[Ir(HgI)(η5-C5H5)(CO)2]+	46.8	86.7