Quantum chemical calculation was correlated with geometrical structure and total energy of fluoxetine and its five derivatives. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angle...Quantum chemical calculation was correlated with geometrical structure and total energy of fluoxetine and its five derivatives. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) have been calculated using ab initio (HF), density functional theory (B3LYP), semi-empirical (AM1, PM3) methods with different basis sets to design the fluoxetine drugs and its derivatives by a Gaussian 09 W program. Theoretical optimized geometric parameters and vibrational frequencies of fluoxetine have been compared with the corresponding five derivatives data. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been determined. The theoretical study includes the calculation of the thermodynamic properties of the drugs and its derivatives like zero-point energy, enthalpy, entropy, ionization energy, electron affinity to make a correlation between the gained results. The results of the four methods were not very clear, but an correlation between the dipole moment (potential character), static distribution (an active site character) and HOMO-LUMO energies (energy for electron transfer) shows that the patent 1.5 was important derivatives as a recommended drug relative to fluoxetine drug.展开更多
The structure optimization was done at the PM3 and AMI levels forthe C60O3(6/6 addition) isomers generated by adding one oxygen atom to the most sta-ble C60O3 (6/6 addition). It is found that the most stable structure...The structure optimization was done at the PM3 and AMI levels forthe C60O3(6/6 addition) isomers generated by adding one oxygen atom to the most sta-ble C60O3 (6/6 addition). It is found that the most stable structures are those with threeoxygen atoms added on the adjacent 6/6 bonds of C60 as closely as possible but not onthe same six-ring. We calculated the electronic spectra of the optimized structures byuse of INDO/CI method.展开更多
Semi-empirical molecular orbital calculations were performed on heterocyclic aromatic amines(HCAs). The relationship between the structures and the carcinogenicities can be rationally elucidated by the models based on...Semi-empirical molecular orbital calculations were performed on heterocyclic aromatic amines(HCAs). The relationship between the structures and the carcinogenicities can be rationally elucidated by the models based on the metabolism of HCAs and the Di-region theory. The degree of easiness for the formation of Di-region electrophilic centers determines the carcinogenic activity. There is a good linear relationship between the observed carcinogenicities and the PM3 calculated parameters, with r=0.973 and F=29.8>F ** 0.01 .展开更多
文摘Quantum chemical calculation was correlated with geometrical structure and total energy of fluoxetine and its five derivatives. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) have been calculated using ab initio (HF), density functional theory (B3LYP), semi-empirical (AM1, PM3) methods with different basis sets to design the fluoxetine drugs and its derivatives by a Gaussian 09 W program. Theoretical optimized geometric parameters and vibrational frequencies of fluoxetine have been compared with the corresponding five derivatives data. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been determined. The theoretical study includes the calculation of the thermodynamic properties of the drugs and its derivatives like zero-point energy, enthalpy, entropy, ionization energy, electron affinity to make a correlation between the gained results. The results of the four methods were not very clear, but an correlation between the dipole moment (potential character), static distribution (an active site character) and HOMO-LUMO energies (energy for electron transfer) shows that the patent 1.5 was important derivatives as a recommended drug relative to fluoxetine drug.
文摘The structure optimization was done at the PM3 and AMI levels forthe C60O3(6/6 addition) isomers generated by adding one oxygen atom to the most sta-ble C60O3 (6/6 addition). It is found that the most stable structures are those with threeoxygen atoms added on the adjacent 6/6 bonds of C60 as closely as possible but not onthe same six-ring. We calculated the electronic spectra of the optimized structures byuse of INDO/CI method.
基金the National Natural Science Foundation of China(No.2 0 0 4 2 0 0 1) and by the Postdoctoral Foundation ofthe Ministry of Education P.R.China
文摘Semi-empirical molecular orbital calculations were performed on heterocyclic aromatic amines(HCAs). The relationship between the structures and the carcinogenicities can be rationally elucidated by the models based on the metabolism of HCAs and the Di-region theory. The degree of easiness for the formation of Di-region electrophilic centers determines the carcinogenic activity. There is a good linear relationship between the observed carcinogenicities and the PM3 calculated parameters, with r=0.973 and F=29.8>F ** 0.01 .
