. Author manuscript; available in PMC: 2012 Nov 7.

Published in final edited form as: Inorg Chem. 2011 Oct 5;50(21):10919–10928. doi: 10.1021/ic201477n

Table III.

Donor→Acceptor Energy Stabilizations for Points IM to 3 (Energies in kcal/mol)

Point	C-H σ → Mo-S π*	Mo-S π → C-H σ*	O_eq lp → C-H σ*	S lp → C-H σ*
IM	0.08	0.73	4.6	< 0.05
1	11.2	17.0	5.1	9.9
2	20.0	24.3	8.2	13.2
3	36.2	33.4	12.6	16.5