Zucheng Li

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The N-H bond dissociation enthalpies (BDE's) of 40 anilines (pGC(6)H(4)NHY) from series 1 to 4 with alpha-Y and p-G substituents and the stability of related radicals (pGC(6)H(4)Ndot;Y) were studied using ab initio (MP2) and density functional methods (B3LYP) with large basis sets. The results show that both methods reproduce earlier experimental BDEs(More)
A newly developed computation strategy was used to calculate the absolute pKa values of 18 substituted aniline radical cations in dimethylsulfoxide (DMSO) solution with the error origin elucidated and deviation minimized. The B3LYP/6-311++G(2df,2p) method was applied and was found to be capable of reproducing the gas-phase proton-transfer free energies of(More)
E' centers as fundamental radiation-induced defects in amorphous and crystalline SiO2 have been thought to be related to oxygen vacancies for >50years. However, direct proof for oxygen vacancies from experimental (17)O hyperfine data has never been provided. In this contribution, we report on the most complete set of spin Hamiltonian parameter matrices g,(More)
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