Theoretical Calculations of the pKa Values of 1-Aryl-4-0rooylpiperazine Drugs in Aqueous Solution
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-...
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| Published in | 高等学校化学研究：英文版 no. 3; pp. 455 - 460 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
2014
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| Subjects | |
| Online Access | Get full text |
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| Abstract | 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. |
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| AbstractList | 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. |
| Author | FAN Linlin YANG Xin TIAN Zhiyue ZHAO Xuekun LI Ruixiang XUE Ying |
| AuthorAffiliation | Key Laboratory of Green Chemistry and Technology, Ministry of Education, College of Chemistry, Sichuan University, Chengdu 610064, P. R. China State Key Laboratory of Biotherapy, Sichuan University, Chengdu 610041, P. R. China |
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| DocumentTitleAlternate | Theoretical Calculations of the pKa Values of 1-Aryl-4-0rooylpiperazine Drugs in Aqueous Solution |
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| EndPage | 460 |
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| Notes | 1-Arylpiperazine; Aqueous pKa; B3LYP; B3P86; Conductor-like polarized continuum model（CPCM） 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. 22-1183/06 |
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| Snippet | Theoretical calculations were carried out to predict the aqueous-phase acidities of a series of drug 1-phenyl-4-propylpiperazine and its derivatives. The... |
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| StartPage | 455 |
| SubjectTerms | B3LYP pKa值 密度泛函理论 水溶液 芳基 药物 计算 连续模型 |
| Title | Theoretical Calculations of the pKa Values of 1-Aryl-4-0rooylpiperazine Drugs in Aqueous Solution |
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