From: Regioselectivity of the alkylation of S-substituted 1,2,4-triazoles with dihaloalkanes
4 | 5 | 6 | ||||
---|---|---|---|---|---|---|
Charges (Mulliken charges): | N(10) | -0.0998 | N(10) | -0.0467 | N(10) | -0.1631 |
N(11) | -0.1586 | N(11) | -0.1704 | N(11) | -0.0603 | |
C(12) | 0.0315 | C(12) | 0.0401 | C(12) | -0.0302 | |
N(13) | -0.1167 | N(13) | -0.1102 | N(13) | -0.1686 | |
C(14) | -0.2673 | C(14) | -0.2920 | C(14) | -0.1775 | |
S(15) | 0.3333 | S(15) | 0.2792 | S(15) | 0.3004 | |
N(27) | -0.1106 | N(27) | -0.1577 | N(27) | -0.1633 | |
N(28) | -0.1686 | N(28) | -0.0500 | N(28) | -0.0599 | |
0.0487 | C(29) | C(29) | -0.0363 | C(29) | -0.0302 | |
N(30) | -0.1025 | N(30) | -0.1138 | N(30) | -0.1690 | |
C(31) | -0.2605 | C(31) | -0.1921 | C(31) | -0.1773 | |
S(32) | 0.3425 | S(32) | 0.2906 | S(32) | 0.3002 | |
Heat of formation (Kcal/Mol) | 359.6466 | 356.9822 | 349.1808 | |||
Steric energy (Kcal/Mol) | 37.7514 | 16.2704 | 85.3608 |