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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Photoinduced Hydrogen Atom Transfer of Free-Base Porphin
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Photoinduced Hydrogen Atom Transfer of Free-Base Porphin

机译：游离碱卟啉的光诱导氢原子转移

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摘要

We present results of a theoretical study on the photoinduced hydrogen atom transfer reaction in free-base porphin. Electronic structure calculations using density functional theory (DFT) with Becke's three-parameter hybrid functional are carried out to predict the structures and energetics for the low-lying triplet states of free-base porphin isomers. Transtion state searches were also carried out to locate the structures and barriers of the cis-trans and trans-trans transition states. Our results support the proposal that the trans-trans hydrogen transfer occurs on the triplet potential energy surface (PES) in a stepwise fashion through a cis isomer. After being excited from the ground state, the molecule is predicted to move into the trans T_2(~3B_(1u)) state on the triplet PES and undergoes trans-cis isomerization. The cis-trans isomerization reaction is predicted to occur primarly on the ~3A' PES and produces the lowest triplet trans T_1(~3B_(2u)).
机译：我们目前对游离碱卟啉中的光诱导氢原子转移反应进行理论研究的结果。利用密度泛函理论（DFT）和Becke的三参数混合泛函进行电子结构计算，以预测游离基卟啉异构体的低三重态的结构和能量学。还进行了过渡态搜索以定位顺式和反式和反式过渡态的结构和势垒。我们的结果支持了这样的提议，即反式-反式氢转移通过顺式异构体以逐步方式在三重态势能表面（PES）上发生。从基态激发后，预计该分子将在三重态PES上进入反式T_2（〜3B_（1u））状态，并经历反式-顺式异构化。预计顺式-反式异构化反应主要发生在〜3A'PES上，并产生最低的三联体反式T_1（〜3B_（2u））。

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