Theoretical Study on the Photocyclization Mechanism of Diarylethenes with Transition-Metal Substituents

Theoretical Study on the Photocyclization Mechanism of Diarylethenes with Transition-Metal Substituents
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DOI:
10.1246/bcsj.20110336
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发表时间:
2012-06
影响因子:
4
通讯作者:
M. Hatakeyama;S. Yokojima;K. Shinoda;T. Koike;M. Akita;Shinichiro Nakamura
M. Hatakeyama;S. Yokojima;K. Shinoda;T. Koike;M. Akita;Shinichiro Nakamura
中科院分区:
化学3区
文献类型:
--
作者:
M. Hatakeyama;S. Yokojima;K. Shinoda;T. Koike;M. Akita;Shinichiro Nakamura

文献摘要

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采用含时密度泛函方法,研究了含金属二芳基乙烯(DAE)[Fe(Cp)(CO)2]2-DAE(1)和[Fe(Cp)(CO)(PPh 3)]2-DAE(2)通过3ππ* 激发态的光环化反应机理。
Photocyclization mechanism through 3ππ* excited states of metal-containing diarylethene (DAE) ([Fe(Cp)(CO)2]2–DAE (1) and [Fe(Cp)(CO)(PPh3)]2–DAE (2)) is analyzed by using time-dependent density fu...