Table 3

1Pt[N≡C(C₂H₅)]₂Cl₂ [32].

Pt-N1

Pt-N2

Pt-Cl1

Pt-Cl2

N1-C1

N2-C2

C1-C3

C2-C4

N1-Pt-N2

N1-Pt-Cl1

N2-Pt-Cl2

Cl1-Pt-Cl2

Cl2-Pt-N1

Cl1-Pt-N2

Pt-N1-C1

Pt-N2-C2

N1-C1-C3

N2-C2-C4

All trans

1.958
1.963

2.314
2.282

2.312
2.281

1.153
1.154

1.448
1.453

90.1
94.5

89.7
86.9

89.4
87.2

90.7
91.3

179.5
178.3

179.8
178.5

178.2
172.7

179.7
173.5

179.3
176.7

178.9
177.6

gauche/trans

1.958
1.964

1.958
1.960

2.313
2.286

2.312
2.280

1.154
1.154

1.450
1.455

1.448
1.453

90.4
94.5

89.4
86.9

89.4
87.4

90.8
91.2

179.7
178.1

179.8
178.6

179.2
171.4

179.6
174.0

179.1
175.5

179.1
177.7

All gauche

1.958
1.963

1.958
1.962

2.312
2.286

2.313
2.285

1.154
1.154

1.450
1.455

90.4
94.9

89.4
87.0

89.5
87.0

90.7
91.2

179.8
178.2

179.8
178.1

179.6
171.5

179.8
171.8

179.7
175.5

179.0
175.8

Expt1

1.940

1.980

2.263

1.200

1.190

1.420

1.440

89.8

89.9

89.6

90.6

179.5

177.0

175.0

176.0

177.0

Table 3: Gas-phase and solution-phase (bold) optimized geometries of BNP3029 and the comparison of the geometries from experiment1. All distances are in Å and angles are in º.