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Table 4 Summary of selected structural parameters related to azo-group atoms, for the compounds 1-4

From: Molecular structure and modeling studies of azobenzene derivatives containing maleimide groups

Compound

Method

Bond lengths

Angles

Torsions

C-N

N=N

N-C

C-N=N

N=N-C

C-C-N=N

C-N=N-C

N=N-C-C

(E)-1

AM1

1.4361

1.2313

1.4343

119.72

119.65

180

180

180

PM3

1.4468

1.2319

1.4455

119.88

119.86

180

180

180

(Z)-1

AM1

1.4417

1.2044

1.4409

129.46

129.39

-139.327

2.241

45.313

PM3

1.4520

1.2160

1.4524

127.08

127.05

-121.345

0.218

77.109

(E)-2

AM1

1.4363

1.2315

1.4332

119.68

119.73

180

180

180

PM3

1.4471

1.2319

1.4452

119.78

119.90

169.061

179.896

174.997

(Z)-2

AM1

1.4434

1.2042

1.4386

129.37

129.58

-117.574

1.683

31.229

PM3

1.4527

1.2161

1.4517

127.06

127.19

-95.658

0.187

61.950

(E)-3

AM1

1.4362

1.2302

1.4364

119.47

119.36

155.701

178.181

-26.792

PM3

1.4458

1.2313

1.4466

119.71

119.75

-152.291

-179.476

11.429

(Z)-3

AM1

1.4427

1.2038

1.4427

128.80

128.99

122.991

-2.975

-50.910

PM3

1.4511

1.2168

1.4522

127.43

127.53

-111.732

0.896

48.897

(E)-4

AM1

1.4390

1.2301

1.4344

118.50

120.22

41.406

-177.189

-1.464

PM3

1.4476

1.2303

1.4482

119.48

119.75

45.337

-179.005

15.011

(Z)-4

AM1

1.4442

1.2037

1.4429

128.73

128.83

71.141

3.149

50.208

PM3

1.4517

1.2168

1.4523

127.60

127.57

75.351

1.815

49.968