The properties of absorption spectra are presented and the linear correlations of Hammett constants with the 0-0 transition energy(E_(o,o))of S_←S_o, and the ratios of oscillator strength(f/f)are used to probe the in...The properties of absorption spectra are presented and the linear correlations of Hammett constants with the 0-0 transition energy(E_(o,o))of S_←S_o, and the ratios of oscillator strength(f/f)are used to probe the interactions betwee π-electron of aromatic maerocycles or metal ion of complexes with the sub- stituents on β-position of benzene ring for porphyrin-like maerocyclic compounds.展开更多
A quantum chemistry method was developed to calculate the Hammett substituent constants of various organic radicals. These newly obtained constants allow,for the first time,the quantitative analysis of the electron de...A quantum chemistry method was developed to calculate the Hammett substituent constants of various organic radicals. These newly obtained constants allow,for the first time,the quantitative analysis of the electron demand of organic radicals. Calcula-tions reveal that the electron demand of organic radicals varies dramatically. It was demonstrated that the Hammett relationship of bond dissociation energies is determined only by the change of electron demand during the homolysis process.展开更多
基金HUANG Ying was supported by the Natural Science Foundation of Hunan Province,China (11JJ5065)Hunan College Student Research Study,Innovative Experiments,China (Xiang Jiao Tong [2011] 272)+4 种基金"Twelfth Five-Year" Key Discipline of Hunan University of Chinese Medicine-Pharmaceutical Analysis Science,ChinaZHANG Peng-Fei was supported by the Funds from the Major New Drug Discovery Science and Technology,China (2012ZX09303013-06)National Natural Science Foundation of China (81272609)Public Health Department of Hunan Scientific Research Foundation,China (B2010-004)LIU Liang-Hong was supported by the 2012 Innovation Program of Hunan University of Chinese Medicine for Postgraduate Students,China (2012cx07)~~
文摘The properties of absorption spectra are presented and the linear correlations of Hammett constants with the 0-0 transition energy(E_(o,o))of S_←S_o, and the ratios of oscillator strength(f/f)are used to probe the interactions betwee π-electron of aromatic maerocycles or metal ion of complexes with the sub- stituents on β-position of benzene ring for porphyrin-like maerocyclic compounds.
基金supported by the Specialized Research Fund for the Doctoral Program of Higher Education (200800030074)the National Natural Science Foundation of China (20832004)
文摘A quantum chemistry method was developed to calculate the Hammett substituent constants of various organic radicals. These newly obtained constants allow,for the first time,the quantitative analysis of the electron demand of organic radicals. Calcula-tions reveal that the electron demand of organic radicals varies dramatically. It was demonstrated that the Hammett relationship of bond dissociation energies is determined only by the change of electron demand during the homolysis process.
