论文部分内容阅读
Despite extensive studies of dissociative low-energy electron attachment to halogenated pyrimidines are performed in the gas phase 1-2,little information is available about the extension to a realistic aqueous environment.It is our purpose here to theoretically study the low-energy-electron attachment to a selected halo derivative,namely,5-bromopyrimidine,in aqueous solution by using ab initio molecular dynamics simulations in conjunction with the local complex potential based time dependent wave-packet(LCP-TDWP)method.The solvent environment with an inclusion of explicit surrounding water molecules which can better mimic the realistic one than traditional PCM solvent,is considered during the calculation of free energy barriers for the cleavage of C-Br bond.We have found that 5-bromopyrimidine shows greater sensitivity to LEEs in the gas phase and PCM solvent,while the enhancement of radiosensitivity in realistic solvent is inconspicuous under the influence of solvent effect.