Energy Transfer in Microhydrated Uracil, 5-Fluorouracil, and 5-Bromouracil,The Journal of Physical Chemistry B

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Energy Transfer in Microhydrated Uracil, 5-Fluorouracil, and 5-Bromouracil
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2017-09-18 00:00:00 , DOI: 10.1021/acs.jpcb.7b07390
J. Poštulka ₁ , P. Slavíček _{1,

2} , J. Fedor ₂ , M. Fárník ₂ , J. Kočišek ₂

Affiliation

Experiment and theory are combined to study the interaction of low energy electrons with microhydrated uracil and its halogenated analogues 5-fluorouracil and 5-bromouracil. We report electron ionization (EI) and electron attachment (EA) mass spectra for the uracils with different degrees of hydration. Both EI and EA lead to evaporation of water molecules. The number of evaporated molecules serves as a measure of the energy transferred to the solvent. Upon EI, the amount of energy transferred to neighboring water molecules is similar for all three studied species. On the other hand, the energy transferred upon EA rises significantly from uracil to 5-fluorouracil and 5-bromouracil. 5-Bromouracil is the only studied molecule that undergoes dissociative electron attachment after hydration at the studied energy of 1.2 eV. Theoretical modeling of the energetics for the electron attachment process allows for setting the energy transferred to the solvent on the absolute scale. We discuss the importance of this energy for the radiosensitization.

中文翻译：

微水合尿嘧啶，5-氟尿嘧啶和5-溴尿嘧啶中的能量转移

实验与理论相结合，研究了低能电子与微水合尿嘧啶及其卤代类似物5-氟尿嘧啶和5-溴尿嘧啶的相互作用。我们报告了具有不同水合度的尿嘧啶的电子电离（EI）和电子附着（EA）质谱图。EI和EA都会导致水分子蒸发。蒸发分子的数量用作传递给溶剂的能量的量度。根据EI，对于所有三个研究物种而言，转移至相邻水分子的能量数量均相似。另一方面，在EA上传递的能量从尿嘧啶显着上升到5-氟尿嘧啶和5-溴尿嘧啶。5-溴尿嘧啶是唯一被研究的分子，在水合后以1.2 eV的研究能量进行离解电子附着。用于电子附着过程的高能学的理论模型允许以绝对尺度设定转移到溶剂的能量。我们讨论了这种能量对放射增敏作用的重要性。

更新日期：2017-09-19

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