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采用B3LYP/6-31G"法在Gaussian03程序下,优化四苯并卟啉/酞菁的结构和能量,并寻找与内氢迁移反应相关的过渡态构型。计算结果表明,中心空穴缩小、共轭效应的增强都有利于内氢迁移,但中心空穴的影响要大很多。
Under the Gaussian03 program, the structure and energy of tetrabenzoporphyrin / phthalocyanine were optimized by B3LYP / 6-31G method, and the transition state configurations related to the intramolecular hydrogen transfer reaction were found. The calculated results show that the center hole shrinks , The enhancement of conjugation effect is conducive to the migration of hydrogen, but the impact of the center hole is much larger.