Table 13.
system | ACA [kJ/mol] | system | ACA [kJ/mol] |
pyridine (1) | +156.1 |
(358) |
+164.7 |
(359) |
+175.0 |
(360) |
+182.4 |
(361) |
+183.8 |
(362) |
+183.5 |
(363) |
+184.1 |
(364) |
+206.4 |
(365) |
+207.2 |
(366) |
+210.7 |
(367) |
+211.4 |
(368) |
+211.5 |
(54) |
+217.3 |
(369) |
+219.4 |
(370) |
+222.2 |
(371) |
+222.8 |
(372) |
+223.0 |
(373) |
+223.2 |
(56) |
+223.7 |
(374) |
+223.9a |
(375) |
+224.0a |
(376) |
+224.2a |
(377) |
+224.6a |
(378) |
+227.8 |
(379) |
+230.0 |
(380) |
+236.6 |
(57) |
+238.3 |
(381) |
+238.5 |
(382) |
+239.1 |
aThe conformational space used is based on the minima found for system 370 and elongation of alkyl groups using all-trans conformations.