Theoretical Study on Electronic Gain-and-loss Properties of TEMPO and Its Derivates in Charge/Discharge Processes  

作　　者：Shu-cai Mao Jin-qing Qu Kang-cheng Zheng 

机构地区：[1]School of Chemistry and Chemical Engineering,Zhongkai University of Agriculture and Engineering,Guangzhou 510225,China [2]School of Chemistry and Chemical Engineering,South China University of Technology,GuanEzhou 510640,China [3]School of Chemistry and Chemical Engineering,Sun Yat-Sen University,Guangzhou 510275,China

出　　处：《Chinese Journal of Chemical Physics》2012年第2期161-168,I0003,共9页化学物理学报（英文）

摘　　要：Theoretical study on the electronic structures and related properties of 2,2,6,6-tetramethyl- l-piperidinyloxy （TEMPO） and its cationic lipid derivates in the charge/discharge processes has been carried out using the density functional theory （DFT） at the （U）B3LYP/6-31G（d,p） or 6-31＋G（d,p） level. The changes and regularities of geometric and electronic properties of these compounds in the charge/discharge processes were revealed in detail. The compu- tational results show that the substitute group plays a very important role in the electronic structures and related properties of TEMPOs during the charge/discharge processes. It is very interesting to find that after getting an electron, TEMPO is more stable in singlet state but the lipid is more stable in triplet state. For TEMPO, both the charge and the discharge processes greatly influence the electronic properties of N and O atoms of the radical part. For the cationic lipid, the discharge process mainly influences the pyridinium head and the charge process mainly influences the free radical head. Moreover, the solvent effect plays an important role in some bond lengths and the charge population of the free radical head. In addition, the UV-Vis absorption spectra simulated using TDDFT at the 6-31G（d,p） with the experimental ones. of TEMPO and the lipid were calculated and or 6-31＋G（d,p） level, in satisfying agreement

关 键 词：2 2 6 6-tetramethyl-l-piperidinyloxy Charge/discharge process ELECTRONICSTRUCTURE Density functional theory calculation 

分 类 号：O636.1[理学—高分子化学] P427.322[理学—化学]