Medium^a

Molecular Geometry^b

d_(C-O)

(Å)

d_(C=O)

(Å)

d_(C-N)

(Å)

d_(Cg-C)

(Å)

θ_(COO)

(deg.)

${\theta }_{\left({\text{NH}}_2\right)}$

(deg.)

Gas

1.356

1.355

1.208

1.221

1.361

1.469

1.492

120.47

122.12

120.22

DMF

1.351

1.348

1.213

1.223

1.361

1.471

1.493

120.80

122.36

119.10

DMSO

1.351

1.348

1.213

1.223

1.360

1.471

1.493

120.80

122.36

119.10

EtOH

1.352

1.349

1.212

1.223

1.360

1.471

1.492

120.75

122.31

119.38

EtSH

1.352

1.349

1.212

1.223

1.360

1.471

1.492

120.75

122.31

119.38

Pyridine

1.351

1.348

1.213

1.223

1.360

1.471

1.493

120.78

122.34

119.20

FA

1.351

1.347

1.213

1.223

1.361

1.471

1.493

120.81

122.36

119.07

NBA

1.353

1.349

1.212

1.222

1.360

1.471

1.492

120.72

122.29

119.43

ACN

1.351

1.347

1.213

1.223

1.361

1.471

1.493

120.80

122.36

119.11

Exper.

1.330

1.333

1.195

1.216

1.365

1.489

1.512

122.3

123.8

122.0