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本文利用CNDO/2法讨玲了含杂原子的三元——杂五元环二聚共轭烃存在的可能性。量子化学计算结果表明,在这类体系中,满足4nπ电子的分子较(4n+2)π电子的分子更稳定,具有合成的潜在可能性。
In this paper, CNDO / 2 method was used to investigate the possibility of heteroatom-containing ternary-heteropolycyclic dimeric conjugated hydrocarbons. Quantum chemical calculations show that in these systems, the molecules that satisfy 4nπ electrons are more stable than those of (4n + 2) π electrons and have the potential of synthesis.