Table 1 Selected NBO and QTAIM analyses of 1a, 1b, A, and B

From: Synthesis, structural characterization, and reactivity of homocatenated Ga₄ complexes with unsaturated Ga–Ga=Ga–Ga chains

 

1a

1b

A

B

Ga=Gaa [Å]

2.3384(15)

2.3737(12)

2.341

2.627

Occ of NBOb (Ga=Ga)

σ: 1.90, π: 1.77

σ: 1.86, π: 1.77

σ: 1.87, π: 1.76

–

WBI/DI (Ga=Ga)

1.59/1.40

1.55/1.36

1.56/1.40

0.89/0.98

q(Ga)(NPA) (Hirshfeld charge)

–0.37 (–0.05)

–0.35 (–0.04)

+0.01/ + 0.20 (–0.04/ + 0.01)

+0.72 ( + 0.23)

H-L gap (eV)

3.59

3.71

4.00

4.32

  1. aSelected experimental bond lengths of the gallium atoms.
  2. bOccupancy of natural bond orbital.
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