嘧啶衍生物是癌症放射治療的重要放射增敏劑。其暫陰離子態的表徵對於理解鍵解離過程至關重要。暫陰離子態可以分為形共振和核激共振。本研究藉由遠程校正密度泛函理論框架下之穩定庫氏定理研究2-溴嘧啶，5-溴嘧啶和6-氮雜-2-硫代胸腺嘧啶的形共振，並由穩定遠程校正含時密度泛函理論研究核激共振。使用我們的方法，可以成功辨識先前暫陰離子態實驗結果，並提供更詳細的核激共振分析。肯定會幫助我們理解癌細胞的放射增敏特性。 Pyrimidine derivatives are known to be important radiosensitizers in the radiation treatment of cancer. The characterization of their temporary anion states (TASs) is crucial for the understanding of the bond dissociation process. TASs can be classified as shape resonances (SRs) and core-excited resonances (CERs). In this study, the SRs of 2 bromopyrimidine, 5-bromopyrimidine, and 6-Aza-2-thiothymine are studied via stabilized Koopmans theorem in the framework of long range corrected density functional theory and the CERs are studied via stabilized long range corrected time-dependent density functional theory. Using our approach, previous experimental results of TASs can be successfully identified, and provides more detailed analysis of the CERs. It will definitely help us in understanding the radiosensitizing properties in cancer cells.
