Extended Data Table 2 The calculated NBO charges (q) Wiberg bond orders WBO and Mayer bond orders MBO of [V2Cp2Sb5]2- and (in parentheses) [Nb2Cp2Bi5]2– at the BP86-D3(BJ)/def2-TZVPP level

From: Synthesis of triple-decker sandwich compounds featuring a M–M bond through cyclo-Bi5 and cyclo-Sb5 rings

C2v

q

 

WBO

MBO

[V2Cp2Sb5]2- ([Nb2Cp2Bi5]2–)

Sb5 (Bi5)

0.200 (-0.142)

Sb1-Sb2 (Bi1-Bi2)

0.52 (0.50)

0.75 (0.47)

Sb2-Sb3 (Bi2-Bi3)

0.52 (0.50)

0.75 (0.47)

Sb3-Sb2' (Bi3-Bi3’)

0.66 (0.63)

0.87 (0.60)

Sb2'-Sb1'(Bi2’-Bi1’)

0.75 (0.73)

0.94 (0.69)

Sb1'-Sb1(Bi1’-Bi1)

0.66 (0.63)

0.87 (0.60)

V2 (Nb2)

-1.200 (-1.176)

V1/V2-Sb1 (Nb1/Nb2-Bi1)

0.66 (0.65)

0.41 (0.75)

V1/V2-Sb2 (Nb1/Nb2-Bi2)

0.71 (0.70)

0.46 (0.81)

V1/V2-Sb3 (Nb1/Nb2-Bi3)

0.66 (0.65)

0.41 (0.75)

V1/V2-Sb1' (Nb1/Nb2-Bi1‘)

0.58 (0.56)

0.34 (0.65)

V1/V2-Sb2' (Nb1/Nb2-Bi2‘)

0.58 (0.56)

0.34 (0.65)

V1-V2 (Nb1-Nb2)

0.63 (0.68)

0.57 (0.98)

Cp2

-1.000 (-0.682)

C1-H1

0.90 (0.90)

0.98 (0.97)

C-V (C-Bi)

0.26 (0.26)

0.30 (0.37)

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