Using a novel freshwater photobacteria — Q67 as an indication organism and the VeritasTM luminometer with 96-well microplate as the testing equipment to determine luminous intensity of photobacteria,the familiar 29 s...Using a novel freshwater photobacteria — Q67 as an indication organism and the VeritasTM luminometer with 96-well microplate as the testing equipment to determine luminous intensity of photobacteria,the familiar 29 substituted benzenes of the median inhibition toxicities（pEC50）were determined,respectively.The quantum chemical parameters of 29 substituted benzenes in the ideal gas state at 298.15 K and 1.013×105 Pa have been calculated at the B3LYP/6-31G＊ level using Gaussian 03 program.The Quantitative linear relationship（N1）between the pEC50 and two descriptors of 29 substituted benzenes was developed using the variable selection and modeling based on prediction（VSMP）.Model N1 showed good estimation ability and stability（r = 0.8777,q = 0.8482）,which exhibited the difference between empirical and predicted values of 2,3-dimethylphenol was greater（0.5）,so it was given up.Using VSMP to select the optimal descriptors,a 2-variable multiple linear regression model（called model N2）was developed for the pEC50 of substituted benzenes.The r and q for model N2 based on 28 substituted benzenes are 0.8991 and 0.8735,respectively.In order to validate the model,28 substituted benzenes were divided into a training set consisting of 20 compounds and a test set with 8 compounds.The result showed that some main structural factors influencing the pEC50 of substituted benzenes are the lowest unoccupied orbital（ELUMO）and total energy（EHF）.展开更多
Ligand exchange reaction is one of the typical reactions of ferrocene. In this paper, ligand exchange reactions were carried out between ferrocene and various substituted benzenes using aluminum chloride catalysis. Th...Ligand exchange reaction is one of the typical reactions of ferrocene. In this paper, ligand exchange reactions were carried out between ferrocene and various substituted benzenes using aluminum chloride catalysis. The product yields of the reactions with alkanoyl- and alkoxybenzenes were low because of the coordination of aluminum chloride to the oxygens of the benzene substituents. Comparing the reactions using o- and p-dimethoxybenzene, the former was revealed to be less reactive;this is likely due to the deviation of the π-electrons of its benzene ring being larger.展开更多
基金Sponsored by the Water Pollution Control and Management of Major Special Technology (2008ZX07317-02-03E)the Ministry of Education of Guangxi Zhuang Autonomous Region (200911MS108)Guangxi Key Laboratory of Environmental Engineering,Protection and Assessment (Nos.0801Z026,0801Z027)
文摘Using a novel freshwater photobacteria — Q67 as an indication organism and the VeritasTM luminometer with 96-well microplate as the testing equipment to determine luminous intensity of photobacteria,the familiar 29 substituted benzenes of the median inhibition toxicities（pEC50）were determined,respectively.The quantum chemical parameters of 29 substituted benzenes in the ideal gas state at 298.15 K and 1.013×105 Pa have been calculated at the B3LYP/6-31G＊ level using Gaussian 03 program.The Quantitative linear relationship（N1）between the pEC50 and two descriptors of 29 substituted benzenes was developed using the variable selection and modeling based on prediction（VSMP）.Model N1 showed good estimation ability and stability（r = 0.8777,q = 0.8482）,which exhibited the difference between empirical and predicted values of 2,3-dimethylphenol was greater（0.5）,so it was given up.Using VSMP to select the optimal descriptors,a 2-variable multiple linear regression model（called model N2）was developed for the pEC50 of substituted benzenes.The r and q for model N2 based on 28 substituted benzenes are 0.8991 and 0.8735,respectively.In order to validate the model,28 substituted benzenes were divided into a training set consisting of 20 compounds and a test set with 8 compounds.The result showed that some main structural factors influencing the pEC50 of substituted benzenes are the lowest unoccupied orbital（ELUMO）and total energy（EHF）.
文摘Ligand exchange reaction is one of the typical reactions of ferrocene. In this paper, ligand exchange reactions were carried out between ferrocene and various substituted benzenes using aluminum chloride catalysis. The product yields of the reactions with alkanoyl- and alkoxybenzenes were low because of the coordination of aluminum chloride to the oxygens of the benzene substituents. Comparing the reactions using o- and p-dimethoxybenzene, the former was revealed to be less reactive;this is likely due to the deviation of the π-electrons of its benzene ring being larger.
