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Abstract
An investigation employing the AM1 semiempirical SCF MO method to calculate the structure optimization, conformational and configurational interconversion pathways for two diastereoisomeric forms of 3,5-, 1,7- and 1,5-diazacyclonona-1,2,5,6-tetraene ( 1– 3) has been undertaken. The (±)-diastereoisomers of 1– 3 are calculated to be 17.8, 13.7 and 10.6 kJ mol −1 more stable than the meso- (or meso- like) isomers, respectively. Configurational interconversion between the two diastereoisomers of 1– 3 can take place by nitrogen atom inversion and require 96.2, 74.7 and 104.6 kJ mol −1, respectively.
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