期刊论文

Huang, Ying

英文

Chemical Physics Letters

0009-2614

2012

527

73-78

10.1016/j.cplett.2012.01.014

Y.H. acknowledges financial support from the Natural Science Foundation of Hunan Province (Grant No. 11JJ5065 ), Hunan College Student Research Study and Innovative Experiments (Grant No. Xiang Jiao Tong [2011] 272), and Hunan Teaching Reform Project (Grant No. Xiang Jiao Tong [2009] 321) for this study. S.B.L. was supported as part of the UNC EFRC: Solar Fuels, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under Award No. DE-SC0001011.

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The proton affinity and gas-phase basicity of 14 heterocyclic aromatic compounds containing two or more nitrogen atoms are investigated in this work. Strong linear correlations of these quantities with the molecular electrostatic potential on the nitrogen nuclei and natural valence orbital energies were observed. We justified the relationships under the framework of density functional reactivity theory as the first-order approximation. These linear relationships suggest that the associating proton prefers to bind with the basic atom with the lo...