This paper applies the density functional theory method to optimise the structure for X3A state of TiO molecule with the basis sets 6-31G, 6-31＋＋G and 6-311G^＊＊. Comparing the attained results with the experiments...This paper applies the density functional theory method to optimise the structure for X3A state of TiO molecule with the basis sets 6-31G, 6-31＋＋G and 6-311G^＊＊. Comparing the attained results with the experiments, it obtains the conclusion that the basis set 6-31＋＋G is most suitable for the optimal structure calculations of X3A state of TiO molecule. The whole potential energy curve for the electronic state is further scanned by using B3P86/6-31＋＋G method for the ground state, then it uses a least square fitted to Murrell-Sorbie functions, at last it calculates the spectroscopic constants and force constants, which are in better agreement with the experimental data.展开更多
Theoretical calculations were carried out to predict the aqueous-phase acidities of a series of drug 1-phenyl-4-propylpiperazine and its derivatives. The performances of the density functional theory（DFT） methods B3...Theoretical calculations were carried out to predict the aqueous-phase acidities of a series of drug 1-phenyl-4-propylpiperazine and its derivatives. The performances of the density functional theory（DFT） methods B3LYP and B3P86, solvation models[the polarized continuum model（PCM） and the conductor-like polarized conti- nuum model（CPCM）], and the basis set effect were tested. A comparison between the theoretical and experimental pKa values for para-substituted 1-phenyl-4-propylpiperazines reveals that the accuracy of B3LYP is better than that of B3P86, and the basis set 6-31＋＋G（d,p） and the CPCM model are suitable for calculating pKa values of the substituted 1-phenyl-4-propylpiperazine. For the investigated compounds, a reasonable agreement between the experimental and calculated oKo values was also observed.展开更多
基金supported by the Basic Research Program of Education Bureau of Henan Province,China (Grant No.2010A140008)the National Natural Science Foundation of China (Grant No.10774039)the Natural Science Foundation of Henan Province,China (Grant No.092300410249)
文摘This paper applies the density functional theory method to optimise the structure for X3A state of TiO molecule with the basis sets 6-31G, 6-31＋＋G and 6-311G^＊＊. Comparing the attained results with the experiments, it obtains the conclusion that the basis set 6-31＋＋G is most suitable for the optimal structure calculations of X3A state of TiO molecule. The whole potential energy curve for the electronic state is further scanned by using B3P86/6-31＋＋G method for the ground state, then it uses a least square fitted to Murrell-Sorbie functions, at last it calculates the spectroscopic constants and force constants, which are in better agreement with the experimental data.
基金Supported by the National Natural Science Foundation of China（Nos.21173151, J1103315） and the National Basic Research Program of China（No.2011CB201202）.
文摘Theoretical calculations were carried out to predict the aqueous-phase acidities of a series of drug 1-phenyl-4-propylpiperazine and its derivatives. The performances of the density functional theory（DFT） methods B3LYP and B3P86, solvation models[the polarized continuum model（PCM） and the conductor-like polarized conti- nuum model（CPCM）], and the basis set effect were tested. A comparison between the theoretical and experimental pKa values for para-substituted 1-phenyl-4-propylpiperazines reveals that the accuracy of B3LYP is better than that of B3P86, and the basis set 6-31＋＋G（d,p） and the CPCM model are suitable for calculating pKa values of the substituted 1-phenyl-4-propylpiperazine. For the investigated compounds, a reasonable agreement between the experimental and calculated oKo values was also observed.
