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首页> 外文期刊>Biophysical Chemistry: An International Journal Devoted to the Physical Chemistry of Biological Phenomena >Quantum chemistry study of the interaction between ionic liquid-functionalized TiO2 quantum dots and methacrylate resin: Implications for dental materials
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Quantum chemistry study of the interaction between ionic liquid-functionalized TiO2 quantum dots and methacrylate resin: Implications for dental materials

机译：离子液体官能化TiO2量子点和甲基丙烯酸树脂相互作用的量子化学研究：牙科材料的影响

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Quantum Chemistry calculations within the density functional Theory (DFT) are a powerful feature to obtain the atomistic and molecular properties of macromolecules such as polymers and nanoparticles. DFT calculations are essential to understand the stability of new composite materials. In this work, DFT with the Local Density Approximation (LDA) and norm-conserving pseudopotentials is used to analyze the energetic stability as well the electronic properties when titanium dioxide quantum dots (TiO2QDs) are added to an adhesive resin (methacrylate - HEMA - and dimethacrylate - BisGMA - monomers), which presents reliable physical, chemical, and biological properties in dentistry. The ionic liquid 1-n-butyl-3-methylimidazolium tetrafluoroborate (BMI.BF4) was previously used to functionalize the quantum dots, forming the complex system TiO(2)QDs/BMI.BF4. DFT provides the most stable configuration through binding energies and bond distances analysis. Our results show that van der Waals interactions between BisGMA and HEMA may contribute to the stabilization of the interaction between the resin and TiO(2)QDs/BMI center dot BF4. Furthermore, according to experimental results, the calculations show that the presence of the ionic liquid increases the quantum dots and resin interactions (binding energies), suggesting that the ionic liquid is important to stabilize the TiO(2)QDs/BMI center dot BF4-resin composite.
机译：密度泛函理论（DFT）内的量子化学计算是获得诸如聚合物和纳米颗粒的大分子的原子和分子特征的强大特征。 DFT计算对于了解新复合材料的稳定性是必不可少的。在这项工作中，利用局部密度近似（LDA）和标准节省伪能量的DFT在二氧化钛量子点（TiO 2Qs）加入到粘合树脂（甲基丙烯酸甲酯 - HEMA - 和二甲基丙烯酸酯 - 白糖基 - 单体），其牙科可靠的物理，化学品和生物学性质。先前使用离子液体1-正丁基-3-甲基咪唑鎓四氟硼酸盐（BMI.BF4），以使量子点官能化，形成复杂的系统TiO（2）QDS / BMI.BF4。 DFT通过绑定能量和粘合距离分析提供最稳定的配置。我们的结果表明，BISGMA和HEMA之间的范德瓦尔斯相互作用可能有助于稳定树脂和TiO（2）QDS / BMI中心点BF4之间的相互作用。此外，根据实验结果，计算表明，离子液体的存在增加了量子点和树脂相互作用（结合能），表明离子液体对于稳定TiO（2）QDS / BMI中心点BF4-是重要的。树脂复合材料。

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