TABLE 3.
torsional angle | V 1 | V 2 | V 3 | V 4 | V 5 | V 6 |
---|---|---|---|---|---|---|
CH2E CH2E CL OSL | 0.4733 | 0.1436 | 0.3774 | 0.0737 | 0.0353 | −0.0256 |
CL CH2E CH2E CH2E | −0.5567 | 0.0434 | 2.1105 | 0.0677 | 0.0270 | −0.0835 |
CH2E CH2E CH2E CH2E | 0.9984 | −0.5617 | 1.6031 | −0.0811 | 0.1259 | −0.0698 |
CH2E CH2E CH2E CH3E | 1.0331 | −0.6376 | 1.6736 | −0.0738 | 0.1997 | −0.0766 |
CH2E CH2E CH2E CH1E | 0.5395 | −0.3210 | 2.1088 | 0.1340 | −0.0396 | −0.0578 |
CH2E CH2E CH1E CH1E | −1.0753 | −0.1187 | −0.7115 | 0.0597 | −0.0828 | 0.0338 |
CH2E CH1E CH1E CH2E | 14.0000 | 5.8031 |
Vk is in units of kcal/mol.
δk is 0° for odd k and 180° for even k, except for rotation around the double bond (last line), for which δ1 = δ2 = 180°.