carbasm.doc 61KB Jun 05 2011 09:30:50 PM

SUPPLEMENTARY MATERIAL
Selected HF/6-31G** geometrical parameters (bond lenghts in Angstroms and bond angles in degrees) for the stable
conformers of the compounds of Scheme 1.
1

1TT

1TG

C-O
N-C
N-C-O
R4-C-O
R4-C-N
R5-C-O
R5-C-N
R1-O-C-N
R2-N-C-O
R3-N-C-O

1.4072

1.4236
110.95
110.24
108.58
110.25
108.57
179.89
59.26
-59.35

1.3951
1.4334
107.09
111.25
108.05
109.36
113.56
170.36
-64.95
173.82

2

2TT

2TG

C-O
N-C
N-C-O
R1-O-C
R4-C-O
R4-C-N
R5-C-O
R5-C-N
R1-O-C-N
R2-N-C-O
R3-N-C-O

1.4019

1.4228
111.52
114.18
109.62
109.01
109.62
109.01
179.99
59.51
-59.52

1.3892
1.4336
107.58
114.12
110.71
108.46
108.84
113.85
178.40

-65.46
173.7

3

3TT

3TG

3TG´

3GT

1.3993
1.4390
105.54
109.83
110.21
107.10
110.38

114.61
178.99
-60.80
178.78

1.4002
1.4393
105.39
109.57
108.47
112.37
111.62
110.09
-171.28
175.31
55.11

1.4082
1.4361
114.06

109.82
104.12
107.46
111.12
110.21
69.53
51.94
-68.48

4TG

4TG´

4GT

C-O
N-C
N-C-O
R1-O-C
R4-C-O

R4-C-N
R5-C-O
R5-C-N
R1-O-C-N
R2-N-C-O
R3-N-C-O
4
C-O
N-C
N-C-O
R1-O-C
R4-C-O
R4-C-N
R5-C-O
R5-C-N
R1-O-C-N
R2-N-C-O
R3-N-C-O

1.4127

1.4285
109.50
110.20
109.01
107.42
110.87
110.49
-176.35
57.70
-60.18
4TT
1.4188
1.4349
108.15
110.27
109.52
109.00
109.51
109.00
-179.98

58.68
-58.60

1.4059
1.4462
104.12
109.70
110.34
108.63
109.13
113.08
177.91
-54.10
-173.95

1TG´

1GT

1GG

1.4030
1.4314
115.62
105.36
108.70
110.50
108.19
69.70
66.89
-54.34
2TG´

2GT

1G´T

1G´G

1G´G´

2G´T

2G´G

2G´G´

3GG´

3G´T

3G´G

3G´G´

1.3950
1.4459
108.47
107.77
104.52
112.98
111.77
109.97
48.89
-173.93
65.16

1.4090
1.4370
114.04
109.95
109.31
106.97
106.44
110.47
-64.86
65.53
-55.04

4GG´

4G´T

1.3893
1.4412
110.17
105.49
114.26
111.45
107.65
48.34
-166.75
71.39
2GG

1.4008
1.4306
116.19
115.73
105.16
108.64
109.78
108.27
72.47
54.21
-68.36

1.4150
1.4426
112.70
109.82
105.07
108.95
109.74
108.75
65.89
66.68
-53.22

1GG´

2GG´
1.3856
1.4425
111.46
115.22
105.08
113.66
110.75
107.73
66.78
-166.57
71.99

3GG

4GG

1.4012
1.4523
107.32
107.80
105.54
113.74
110.34
108.46
46.99
-173.16
66.48

1.3944
1.4460
108.80
107.83
110.29
106.48
106.80
115.32
-45.70
-71.48
167.52
4G´G

4G´G´

5

5TT

5TG

5TG´

5GT

5GG

5GG´

5G´T

C-O
N-C
N-C-O
R1-O-C
R3-N-C
R4-C-O
R4-C-N
R5-C-O
R5-C-N
R1-O-C-N
R2-N-C-O
R3-N-C-O

1.4085
1.4207
111.30
110.12
115.14
109.99
108.46
110.11
108.56
175.33
62.89
-62.42

1.3940
1.4313
107.19
109.75
113.89
111.42
108.38
109.87
112.66
170.92
-53.26
-178.19

1.3970
1.4285
108.22
109.71
114.93
109.22
112.59
110.88
108.08
-161.87
-161.39
71.61

1.4042
1.4297
115.64
110.37
115.66
105.62
108.44
110.27
108.28
76.47
61.34
-64.54

1.3890
1.4417
111.95
110.27
113.34
106.79
108.10
110.04
112.23
75.95
-60.27
175.96

1.3914
1.4372
110.93
107.85
114.74
105.37
113.41
111.21
107.80
50.46
-159.88
73.50

1.4047
1.4281
115.83
109.93
115.47
110.33
108.12
105.19
108.76
-69.09
70.67
-57.17

6

6TT

6TG

6TG´

6GT

6GG

6GG´

6G´T

1.3912
1.4284
108.54
114.12
114.83
110.43
108.55
108.73
112.85
175.58
-71.98
161.40

1.3877
1.4319
107.67
114.24
113.72
109.37
112.93
110.92
108.77
-178.95
177.49
52.90

1.4023
1.4275
116.29
115.57
115.56
104.99
108.73
109.65
108.21
71.45
56.56
-72.44

7TG´

7GT

C-O
N-C
N-C-O
R1-O-C
R2-N-C
R4-C-O
R4-C-N
R5-C-O
R5-C-N
R1-O-C-N
R2-N-C-O
R3-N-C-O

1.4030
1.4199
111.76
114.19
115.17
109.52
108.97
109.44
108.94
-178.31
62.56
-62.95

7

7TT

7TG

C-O
N-C
N-C-O
R1-O-C
R2-N-C
R3-N-C
R4-C-O
R4-C-N
R5-C-O
R5-C-N
R1-O-C-N
R2-N-C-O
R3-N-C-O

1.4032
1.4206
111.83
114.18
113.86
113.86
109.40
108.98
109.40
108.98
179.99
65.45
-65.46

1.3891
1.4323
109.07
114.09
112.78
111.93
110.28
108.58
109.27
112.07
176.26
-64.14
168.01

8

8TT

8TG

C-O
N-C
N-C-O
R1-O-C
R2-N-C
R3-N-C
R4-C-O
R4-C-N
R5-C-O
R5-C-N
R1-O-C-N
R2-N-C-O
R3-N-C-O

1.4089
1.4214
111.39
110.09
113.81
113.82
109.95
108.53
109.98
108.55
179.21
65.37
-65.39

1.3951
1.4325
108.78
109.71
112.89
112.11
110.65
108.15
109.78
111.78
160.19
-64.51
167.26

9

9TT

9TG

1.3846
1.4404
111.32
115.21
113.91
105.66
113.01
111.03
107.95
69.03
-176.47
59.43
7GG

7GG´

5G´G
1.3884
1.4393
110.23
107.96
114.39
111.64
107.84
105.90
113.61
-51.90
-60.53
174.94
6G´G
1.3881
1.4375
112.01
115.12
114.58
110.58
107.94
104.96
112.88
-67.17
-72.91
160.41

5G´G´
1.3920
1.4387
112.57
110.31
115.13
109.36
112.02
106.54
108.03
-78.87
-159.84
74.19
6G´G´
1.3874
1.4414
113.25
115.62
113.89
109.13
112.11
105.97
108.16
-66.58
-157.73
78.25

7G´T

7G´G

7G´G´

8G´T

8G´G

8G´G´

9G´T

9G´G

9G´G´

1.3858
1.4415
112.30
115.07
112.36
112.36
105.56
112.21
110.48
108.01
68.26
-166.70
65.50
8TG´

9TG´

8GT

8GG

8GG´

1.4046
1.4309
115.67
110.27
113.67
114.20
105.43
108.61
110.21
108.25
74.27
62.24
-68.66

1.3900
1.4422
112.63
110.46
113.05
111.34
107.02
107.95
109.88
111.32
88.84
-62.14
170.43

1.3896
1.4408
111.34
108.00
112.66
112.54
105.80
112.76
111.05
107.91
53.2
-165.25
66.75

9GT

9GG

9GG´

C-O
N-C
N-C-O
R1-O-C
R3-N-C
R4-C-O
R4-C-N
R5-C-O
R5-C-N
R1-O-C-N
R2-N-C-O
R3-N-C-O

1.4139
1.4259
109.82
110.23
115.22
110.57
110.48
108.98
107.38
172.44
62.69
-62.05

1.4007
1.4413
105.02
109.79
115.32
111.10
111.64
108.97
111.11
176.83
-36.43
-160.27

1.4009
1.4378
106.57
109.85
117.52
110.34
115.75
109.80
105.95
-172.68
-164.52
66.26

10

10TT

10TG

10TG´

C-O
N-C
N-C-O
R1-O-C
R4-C-O
R4-C-N
R5-C-O
R5-C-N
R1-O-C-N
R2-N-C-O
R3-N-C-O

1.4111
1.4294
109.61
116.55
108.37
107.75
111.41
109.98
-159.83
55.92
-62.04

1.3976
1.4443
106.24
116.19
109.93
107.33
109.60
114.50
-141.66
-53.40
-172.61

1.3979
1.4403
105.47
116.19
107.99
112.59
112.12
109.62
-159.89
176.57
56.10

1.4098
1.4354
114.16
110.34
115.85
106.51
110.38
109.14
106.99
71.78
61.95
-63.68
10GT
1.4118
1.4347
114.71
118.43
102.76
107.24
112.67
110.15
66.03
50.27
-72.20

1.3969
1.4517
109.40
110.18
115.29
107.23
111.29
109.20
110.54
79.96
-33.24
-158.21

1.3963
1.4462
109.43
107.81
117.29
106.63
116.70
110.01
105.55
47.54
-160.42
70.70

10GG

10GG´
1.3962
1.4465
109.66
117.84
103.03
112.33
113.49
109.96
63.40
-175.37
63.96

1.4098
1.4333
114.34
109.78
115.52
110.87
110.20
104.02
107.48
-69.23
71.39
-55.90
10G´T
1.4071
1.4360
114.66
116.14
108.62
107.06
106.31
110.28
-70.22
66.93
-54.87

1.3954
1.4474
107.79
108.05
116.23
111.22
111.91
104.85
111.95
-55.53
-49.97
-172.98
10G´G
1.3914
1.4465
110.02
115.65
109.70
106.59
106.38
114.72
-65.74
-70.67
168.49

1.3958
1.4485
110.79
110.34
117.72
110.40
115.38
105.41
105.84
-82.89
-166.35
65.30
10G´G´