Department of Chemistry, Sapienza University, 00185 Rome, Italy.
Department of Chemical and Technological Sciences, Tor Vergata University, 00133 Rome, Italy.
Molecules. 2022 Nov 1;27(21):7408. doi: 10.3390/molecules27217408.
In this paper, we extend the previously described general model for charge transfer reactions, introducing specific changes to treat the hopping between energy minima of the electronic ground state (i.e., transitions between the corresponding vibrational ground states). We applied the theoretical-computational model to the charge transfer reactions in DNA molecules which still represent a challenge for a rational full understanding of their mechanism. Results show that the presented model can provide a valid, relatively simple, approach to quantitatively study such reactions shedding light on several important aspects of the reaction mechanism.
在本文中，我们扩展了之前描述的电荷转移反应通用模型，引入了特定的变化来处理电子基态能量极小值之间的跳跃（即相应的振动基态之间的跃迁）。我们将理论计算模型应用于 DNA 分子中的电荷转移反应，这些反应仍然是对其机制进行合理全面理解的挑战。结果表明，所提出的模型可以为定量研究这些反应提供一种有效、相对简单的方法，阐明反应机制的几个重要方面。
