Selected natural charges (Q) and Wiberg bond indices (WBIs) for the DFT-optimized structures based on clusters 1–4^a.

Compound	Os3(CO)10(dppm)	A	B	C	D
Natural charge (Q)
Os1	−1.45	−1.44	−1.38	−1.62	−1.60
Os2	−1.45	−1.49	−1.49	−1.18	−1.50
Os3	−1.30	−1.59	−1.19	−1.94	−1.94
Sb1		1.89	1.83	1.88	1.89
Sb2				1.67	1.72
P1	1.46	1.40	1.41	1.45	1.42
P2	1.45	1.40	1.44	1.43	1.44
H(hydride)			0.13	0.07
C(σ-metalated)					−0.09
C(benzylidene)			−0.19
C(benzyne1)				−0.15
C(benzyne2)				−0.17
Wiberg bond index (WBI)
Os1–Os2	0.41	0.42	0.46	0.18	0.35
Os2–Os3	0.41	0.43	0.49	0.41	0.38
Os1–Os3	0.41	0.47	0.35	0.03	0.04
Os3–Sb1		0.80	0.76	0.81	0.79
Os1–Sb2				0.74	0.74
Os3–Sb2				0.73	0.72
Os1–P1	0.78	0.79	0.79	0.79	0.81
Os2–P2	0.80	0.80	0.78	0.79	0.81
Os1–Cσ-metalated					0.76
Os1–Cbenzylidene			0.56
Os3–Cbenzylidene			0.32
Os1–H			0.45	0.40
Os3–H			0.31	0.37

^aAtom-numbering sequence based on the structures depicted below: