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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Use of the dual potential to rationalize the occurrence of some dna lesions (pyrimidic dimers)
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Use of the dual potential to rationalize the occurrence of some dna lesions (pyrimidic dimers)

机译：利用双重潜力合理化某些dna病变（嘧啶二聚体）的发生

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Exploiting the locality of the chemical potential of an excited state when it is evaluated using the ground state Density Functional Theory (DFT), a new local descriptor for excited states has been proposed (J. Chem. Theory Comput.2009, 5, 2274). This index is based on the assumption that the relaxation of the electronic density toward that of the ground state drives the chemical reactivity of excited states. The sign of the descriptor characterizes the electrophilic or nucleophilic behavior of atomic regions. Through an exact excited state DFT formalism provided by Gross, Oliveira, and Kohn, a mathematical argument is given for this descriptor only for the first excited state. It is afterward used to rationalize the occurrence and the regioselectivity of some DNA lesions based on the [2 + 2] cycloaddition between two adjacent bases.
机译：利用基态密度泛函理论（DFT）评估激发态的化学势时，人们提出了一种新的激发态局部描述符（J. Chem。Theory Comput.2009，5，2274） 。该指数是基于这样的假设，即电子密度向基态的弛豫驱动了激发态的化学反应性。描述符的符号表示原子区域的亲电或亲核行为。通过Gross，Oliveira和Kohn提供的精确的激发态DFT形式主义，仅对于第一个激发态就为此描述符给出了数学参数。此后基于两个相邻碱基之间的[2 + 2]环加成反应，用于合理化某些DNA损伤的发生和区域选择性。

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