Table 5 Selected bond lengths (Å), cobalt out-of-plane displacements (Å), angles (degrees) and ligand stretching frequencies (cm−1) for the lowest Co(L)(Cor) states and the free gas molecules at the BP86/def2-TZVP levela.

From: Selectivity of Cobalt Corrole for CO vs. O2 and N2 in Indoor Pollution

parameters

Co(O2)(Cor)

Co(N2)(Cor)

Co(CO)(Cor)

Co(OC)(Cor)

Singlet

Triplet

Singlet

Triplet

Singlet

Triplet

Singlet

r(Co-N)

1.889

1.894

1.897

1.886

1.895

1.898

1.893

r(Co-L)

1.802

1.854

1.788

2.106

1.727

1.902

1.964

θ(Co-L)

121.4

120.4

180.0

168.7

180.0

164.4

180.0

d(Co-N4)

0.301

0.223

0.316

0.209

0.436

0.287

0.273

r(L)

1.264

1.268

1.119

1.108

1.154

1.150

1.149

\({\rm{\upsilon }}\) (L)

1256

1250

2186

2263

2029

1994

1990

free gas

r(L)

1.221

1.291

1.214

1.214

\({\rm{\upsilon }}\) (L)

1542

1480

1728

1728

  1. ar(Co-N) is the mean bond length between Co and the four nitrogen atoms. r(Co-L) is the distance between Co and the ligand. θ(Co-L) is the angle between Co and the ligand. d(Co-N4) is the cobalt out-of-plane (plane is defined by the four nitrogen atoms) displacement. r(L) is the bond length of the ligand. \({\rm{\upsilon }}\) (L) is the ligand stretching vibrational frequency.
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