【摘 要】
:
采用B3LYP/6-31G* *的方法在Gaussian03程序下对卟吩(PH2)、 m-四氟卟啉(m-TFPH2)、β-八氟卟啉(β-OFPH2)和m-四氟, β-八氟卟啉(12FPH2)的结构进行几何优化,并进行振动分析
【基金项目】
:
supported by the East China Institute of Technolodgy
论文部分内容阅读
采用B3LYP/6-31G* *的方法在Gaussian03程序下对卟吩(PH2)、 m-四氟卟啉(m-TFPH2)、β-八氟卟啉(β-OFPH2)和m-四氟, β-八氟卟啉(12FPH2)的结构进行几何优化,并进行振动分析.计算并讨论了PH2、 m-TFPH2、β-OFPH2和12FPH2在内氢迁移反应中的反应物、产物、中间体、过渡态及二级鞍点的结构与能量.通过对结构和能量的比较,发现各物质内氢迁移反应均以异步历程进行,可见取代基对卟啉内氢迁移反应的历程选择没有影响.但取代基会影响同步历程和异步历程之间的速率差异. 另外,氟取代基使得内氢迁移反应的异步历程的正负反应速率有所减小,起决定性作用的是取代基的电子效应,这些与化学直观也是相一致的.
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