【摘 要】
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Recently,the radiation-generated low-energy-electrons(LEEs)attachment to halopyrimidines is actively investigated to propose the mechanism by which halogena
【机 构】
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Institute of Theoretical Chemistry,School of Chemistry and Chemical Engineering,Shandong University,
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Recently,the radiation-generated low-energy-electrons(LEEs)attachment to halopyrimidines is actively investigated to propose the mechanism by which halogenated pyrimidines act as the tumor-specific sensitizers to reduce the side effects in radiation therapy.In the present study,we conduct ab initio molecular dynamics(AIMD)to simulate the proces of the dissociative electron attachment(DEA)to a selected halogenated pyrimidine,named 5-bromopyrimidine.The local complex potential based time-dependent wave packet(LCP-TDWP)approach,which have been successfully applied to e-molecule scattering,is also utilized to provide time dependent quantum mechanical perspectives of this low-energy secondary electron induced reaction.In particular,the CP2K solvent is utilized as a more reasonable model than traditional PCM solvent to calculate corresponding potential energy curves(PECs),dissociative energies,and so forth.Through comparison with the results of pyrimidine and 5-bromopyrimidine in different environment,it is found that 5-bromopyrimidine shows greater sensitivity to LEEs in the gas phase and PCM solvent,while the enhancement of radiosensitivity in CP2K solvent is inconspicuous under the influence of solvent effect.
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