Table 1 Selected geometric bond lengths, bond angles, and, dihedral angles of the optimized 3 and 5 compounds using B3LYP/6-311G**.
Compound | Bond lengths (Å) | Bond angles | Dihedral angles | |||
|---|---|---|---|---|---|---|
3 | C6-C7 | 1.4176 | N3-C2-N5 | 126.140 | S1-C2-N5-C7 | 179.104 |
N4-C6 | 1.3444 | C2-N2-N3 | 30.623 | S1-C2-N3-N4 | − 178.893 | |
N5-C7 | 1.3382 | N3-N4-C6 | 119.970 | C2-N3-N4-C6 | − 0.206 | |
C2-N3 | 1.3509 | N4-C6-C7 | 120.217 | N3-N4-C6-C7 | − 0.223 | |
C2-N5 | 1.3323 | C6-C7-N5 | 119.688 | N4-C6-C7-N5 | 0.410 | |
C2-S1 | 1.7715 | N3-C2-S1 | 118.954 | C6-C7-N5-C2 | − 0.143 | |
S1-C58 | 1.8389 | C2-S1-C58 | 39.573 | S1-C56-C57-C58 | − 178.012 | |
C55-S46 | 1.8414 | C42-S46-C55 | 102.091 | C55-S46-C42-N43 | − 0.840 | |
C42-S46 | 1.7687 | S46-C42-N43 | 118.573 | S46-C42-N43-N44 | 179.894 | |
C42-N43 | 1.3521 | N43-C42-N45 | 126.223 | C42-N43-N44-C36 | − 0.032 | |
C42-N45 | 1.3327 | C42-N45-C35 | 115.979 | N43-N44-C36-C35 | 0.116 | |
C35-N45 | 1.3380 | N45-C35-C36 | 119.700 | N44-C36-C35-N45 | − 0.066 | |
C36-N44 | 1.3446 | C35-C36-N44 | 120.240 | C36-C35-N45-C42 | − 0.066 | |
5 | C19-N25 | 1.3594 | N24-N25-C19 | 117.858 | N24-N25-C19-N26 | − 0.067 |
C19-N26 | 1.3268 | C7-N24-N25 | 120.041 | C7-N24-N25-C19 | 0.017 | |
N24-N25 | 1.3109 | C7-C8-N26 | 119.669 | C7-C8-N26-C19 | 0.061 | |
C7-N25 | 1.3517 | C7-C8-C5 | 120.291 | C7-C8-C5-C2 | − 0.168 | |
C19-S27 | 1.7699 | C28-C32-C31 | 120.705 | C28-C32-C31-C33 | 179.867 | |
S27-C28 | 1.8517 | C32-C31-C33 | 120.692 | C32-C31-C33-C36 | 0.092 | |
S67-C68 | 1.8561 | C41-N65-N64 | 118.010 | C41-N65-N64-C43 | − 0.097 | |
S67-C41 | 1.7710 | N65-N64-C43 | 119.972 | N65-N64-C43-C42 | 0.080 | |
C41-N65 | 1.3503 | N64-C43-C42 | 120.197 | N64-C43-C42-N66 | 0.019 | |
C41-N66 | 1.3324 | C43-C42-N66 | 119.666 | C43-C42-N66-C41 | − 0.092 | |
