| Abstract: | The conformational characteristics of allylamine were investigated by the ab initio STO -3G basis set. The results indicate that the molecule exists in a number of stable conformations through rotations about the CC? NH and CC? CN bonds. The TE (trans-CCNLP , LP representing lone-pair electrons, and eclipsed-CCCH) is the most stable, while TC (trans-CCNLP and cis-CCCN), GE (gauche-CCNLP and eclipsed-CCCH), G′C(gauche′-CCNLP and cis-CCCN), and G′E (gauche′-CCNLP and eclipsed-CCCH) conformations are less stable, respectively, by 0.41, 0.67, 0.92, and 1.14 kcal mol?1. These results are in general consistent with previous experimental results. Rationale for the conformational characteristics and order of stabilities are explored. |
