Coordinates are provided in the form of MDL Molfiles. These can
be viewed using appropriate Browser plugins such as Chime. Please note that due
to a bug in the Chime plugin (at release 2.6, SP2) distances
measured are not correct, and such measurements should be made
in other programs that can load Molfiles.
Table 1. Ab initio calculated
properties for 1 and 5. |
1 |
Energy, Hartree (B3LYP/6-31G*) |
NICS, ppm |
r1,r2,r3,r4,f |
Point Group Symmetry |
Z=C:, X=NH, R=H |
-303.5375a |
21.1 |
1.360,1.428,1.337,1.468, 14.3 |
C2 |
Z=C:, X=NH, R=H |
-303.6241b |
23.6 |
1.352,1.425,1.331,1.467, 0.0 |
C2vc |
Z=C:, X=NH, R=H |
-303.6243b |
19.4 |
1.354,1.425,1.331,1.465, 18.4 |
C2 |
Z=C:, X=NH, R=H, triplet |
-303.5792b |
-8.3 |
1.375,1.370,1.417,1.373, 0.0 |
C2v |
Z=C:, X=NH, R=F |
-700.4496 |
1.2 |
1.367,1.410,1.366,1.450,33.189 |
C2 |
6, X=NH |
-610.8548 |
8.9 |
1.360,1.426,1.409,1.487, 35.7 |
C2 |
Z=C:, X=O, R=H |
-343.3315b |
15.2 |
1.333,1.407,1.325,1.456, 0.0 |
C2vd |
Z=C:, X=O, R=H |
-343.3340b |
7.7 |
1.332,1.405,1.326,1.452, 24.9 |
C2 |
Z=C:, X=O R=H |
-343.2339e |
8.8 |
1.345,1.405,1.333,1.456, 23.7 |
C2 |
Z=C:, X=O, R=F |
-740.1387 |
-1.3 |
1.353,1.379,1.334,1.448, 29.0 |
C2 |
6, X=O |
-650.5536 |
6.3 |
1.343,1.410,1.400,1.474, 32.2 |
C2 |
Z=C:, X=HC-, R=H |
-270.0042 |
77.7 |
1.362 (1.530), 1.531 (1.380), 1.366 (1.436), 1.445,
0.0 |
Csf |
Z=C:, X=HC-, R=H |
-270.0083 |
24.7 |
1.354 (1.506), 1.526 (1.372), 1.391 (1.464), 1.423,
18.8 |
C1 |
Z=C:, X=FC-, R=F |
-865.5182 |
-3.5 |
1.337 (1.430), 1.459 (1.362), 1.353 (1.424), 1.402,
25.5 |
C1 |
Z=CH+, X=NH, R=H |
-303.9659 |
21.0 |
1.321,1.445,1.331,1.474, 21.4 |
C2 |
Z=CH+, X=O, R=H |
-343.6329 |
14.6 |
1.273,1.447,1.325,1.468, 15.4 |
C2 |
Z=CH+, X=HC-, R=H |
-270.8684 |
79.4 |
1.404 (1.393), 1.452 (1.465), 1.356 (1.350), 1.500,
25.4 |
C1 |
Z=CF+, X=FC-, R=F |
-965.5308 |
-7.5 |
1.384, 1.421, 1.347, 1.450, 48.4 |
C2 |
Z=C:, X=PH, R=H |
-876.6275 |
41.3 |
1.673,1.660,1.480,1.340, 0.0 |
Cs |
Z=C:, X=PH, R=H |
-876.6920 |
7.1 |
1.707,1.830,1.348,1.469,35.7 |
C2 |
Z=C:, X=S, R=H |
-989.1832 |
18.4 |
1.654,1.820,1.340,1.470, 0.0 |
C2v |
Z=C:, X=S, R=F |
-1386.0821 |
2.3 |
1.654,1.826,1.3381.459,38.4 |
C2 |
Z=Si:, X=NH, R=H |
-555.01480 |
14.0 |
1.748,1.414,1.344,1.464,23.69 |
C2 |
Z=Si:, X=O, R=H |
-594.77315 |
7.4 |
1.678,1.375,1.341,1.462,22.9 |
C2 |
Z=Si:, X=PH, R=H |
-1128.1269 |
29.5 |
2.183, 1.807, 1.348, 1.474, 0.0 |
C2vg |
Z=Si:, X=PH, R=H |
-1128.1596 |
4.7 |
2.256,1.828,1.348,1.465, 46.9 |
C2 |
Z=Si:, X=PH, R=H |
-1128.0819 |
25.5 |
2.254,1.670,1.470,1.340, 0.0 |
Cs |
Z=Si:, X=S, R=H |
-1240.6793 |
5.2 |
2.178,1.790,1.330,1.460, 50.0 |
C2 |