一氧化碳结合的血红蛋白和肌红蛋白光解离中相关激发态的表征。
Characterization of the relevant excited states in the photodissociation of CO-ligated hemoglobin and myoglobin.
作者信息
Dreuw Andreas, Dunietz Barry D, Head-Gordon Martin
机构信息
Department of Chemistry, University of California, Berkeley, and Chemical Science Division, Lawrence Berkeley National Laboratory, California 94720, USA.
出版信息
J Am Chem Soc. 2002 Oct 16;124(41):12070-1. doi: 10.1021/ja026916i.
The relevant excited states in the rapid photodissociation process of hemoglobin and myoglobin are examined by means of time-dependent density functional theory. Our calculations clearly show that the photodissociation is mediated by two repulsive states (5 A' ' and 3 A') which cross the lowest excited states (1 A' and 1 A' ') at an internuclear Fe-C distance of about 2 A. Electron detachment/attachment density plots nicely explain the repulsive nature of the 5 A' ' and 3 A' states.
通过含时密度泛函理论研究了血红蛋白和肌红蛋白快速光解离过程中的相关激发态。我们的计算清楚地表明，光解离是由两个排斥态（5A''和3A'）介导的，这两个排斥态在核间Fe-C距离约为2埃时与最低激发态（1A'和1A''）交叉。电子脱离/附着密度图很好地解释了5A''和3A'态的排斥性质。
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