| Structure Prediction Based on Hydrophobic to Hydrophilic Volume Ratios in Small Molecule Amphiphilic Organic Crystals |
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| 作者姓名： | Zheng-Tao Xu Stephen Lee Andrea Jeannette Lee Emil B. Lobkovsky Nathan Emmott |
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| 作者单位： | Department of Chemistry and Chemical Biology，Baker Laboratory，Cornell University，Ithaca，NY 14853-1301 |
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| 基金项目： | This work was supported by the National Science Foundation（Grant DMR-9812351） |
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| 摘 要： | <正>The structure type for the crystal of 4,4'-bis-(2-hydroxy-ethoxyl)-biphenyl 1 has been predicted by using the previously developed interfacial model for small organic molecules. Based on the calculated hydrophobic to hydrophilic volume of 1, this model predicts the crystal structure to be of lamellar or bicontinuous type, which has been confirmed by the X-ray single-crystal structure analysis (C20H26O6, monoclinic, P21/C, a = 16.084(1), b = 6.0103(4), c = 9.6410(7) A, β9 = 103.014(2)°, V= 908.1(1) A3, Z = 2, Dc= 1.325 g/cm3, F(000)=388,μ = 0.097 mm-1, MoKα radiation, λ = 0.71073 A, R = 0.0382 and wR = 0.0882 with I > 2σ(I) for 7121 reflections collected, 1852 unique reflections and 170 parameters). As predicted, the hydrophobic and hydrophilic portions of 1 form in the lamellae. The same interfacial model is applied to other amphilphilic small molecule organic systems for structural type prediction.
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| 关 键 词： | 4 4′－双－（2－羟基－羟乙基）－二苯 X射线单晶分析 晶体结构 亲水体系 有机晶体 |
Structure Prediction Based on Hydrophobic to Hydrophilic Volume Ratios in Small Molecule Amphiphilic Organic Crystals |
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| Zheng-Tao Xu,Stephen Lee Andrea Jeannette Lee,Emil B. Lobkovsky,Nathan Emmott.Structure Prediction Based on Hydrophobic to Hydrophilic Volume Ratios in Small Molecule Amphiphilic Organic Crystals[J].Chinese Journal of Structural Chemistry,2002,21(6):592-596. |
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| Authors: | Zheng-Tao Xu Stephen Lee Andrea Jeannette Lee Emil BLobkovsky Nathan Emmot |
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| Abstract: | The structure type for the crystal of 4,4'-bis-(2-hydroxy-ethoxyl)-biphenyl 1 has been predicted by using the previously developed interfacial model for small organic molecules. Based on the calculated hydrophobic to hydrophilic volume of 1, this model predicts the crystal structure to be of lamellar or bicontinuous type, which has been confirmed by the X-ray single-crystal structure analysis (C20H26O6, monoclinic, P21/c, a = 16.084(1), b = 6.0103(4), c = 9.6410(7)(A), β = 103.014(2)°, V = 908.1(1)(A)3, Z = 2, Dc = 1.325 g/cm3, F(000)=388, μ = 0.097 mm-1, MoKα radiation, λ = 0.71073 (A), R = 0.0382 and wR = 0.0882 with I > 2σ(I) for 7121 reflections collected, 1852 unique reflections and 170 parameters). As predicted, the hydrophobic and hydrophilic portions of 1 form in the lamellae. The same interfacial model is applied to other amphilphilic small molecule organic systems for structural type prediction. |
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| Keywords: | amphiphilic system minimal surface organic crystal structure prediction |
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