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采用B3LYP／6-31G**方法在Gaussian03程序下,优化氢化卟吩的结构和能量,并寻找与内氢迁移反应相关的过渡态构型,通过比较,分析β位氢化对内氢迁移反应速率的影响。计算结果表明,β位氢化会迅速降低体系cis→trans的内氢迁移反应速率(达到10-4数量级),其影响明显高于β位取代。
The B3LYP / 6-31G ** method was used to optimize the structures and energies of the hydroplazin under the Gaussian03 program and to search for the transition state configurations related to the intramolecular hydrogen transfer reaction. By comparing the results, Impact. The calculated results show that β-site hydrogenation rapidly reduces the rate of cis-trans internal hydrogen migration (up to 10-4 orders of magnitude), which is significantly higher than that of β-site substitution.