Department of Physics, Norwegian University of Science and Technology (NTNU) , N-7491 Trondheim, Norway.
NTNU Nanomechanical Lab, Department of Structural Engineering, Norwegian University of Science and Technology (NTNU) , N-7491 Trondheim, Norway.
Langmuir. 2017 Sep 26;33(38):9666-9672. doi: 10.1021/acs.langmuir.7b02473. Epub 2017 Sep 6.
Ultraviolet-light-induced changes to the nucleobase thymine deposited onto a MoS surface were studied using photoelectron spectroscopy and first-principles calculations. These measurements suggest changes in the molecular structure indicated by changes in core electron binding energies. The experimental work has been interpreted by means of ab initio calculations using coupled cluster singles and doubles (CCSD) linear response theory. Contrary to the expected behavior, i.e., the dimerization of two thymine molecules into a pyrimidine dimer, a shift between two tautomeric forms was observed upon UV-exposure. Exposure to ionizing radiation is known to induce damage in many biological molecules, and the present work gives additional insight into its effects on thymine, the interactions of the molecules, and finally how certain UV photoproducts may be avoided.
使用光电子能谱和第一性原理计算研究了沉积在 MoS 表面上的胸腺嘧啶核苷酸碱基在紫外光照射下的变化。这些测量结果表明，分子结构发生了变化，这反映在核心电子结合能的变化上。实验工作通过使用耦合簇单双激发（CCSD）线性响应理论的从头算计算得到了解释。与预期的行为相反，即在紫外光照射下，两个胸腺嘧啶分子二聚化成嘧啶二聚体，观察到两种互变异构形式之间的移动。已知电离辐射会对许多生物分子造成损伤，本工作进一步深入了解了其对胸腺嘧啶的影响、分子间的相互作用，以及如何避免某些紫外光光产物。
