磷酸酯单体化学调节牙科氧化锆陶瓷的红外光谱分析和模拟

发布时间：2018-03-21 11:18

  本文选题：氧化锆　切入点：磷酸酯单体　出处：《南京医科大学学报(自然科学版)》2017年06期 　论文类型：期刊论文

【摘要】：目的:分析磷酸酯单体10-甲基丙烯酰氧癸二氢磷酸酯(10-methacryloxy decyldihydrogen phosphate,MDP)与氧化钇稳定四方相氧化锆陶瓷块(Yttria-stabilized tetragonal zirconia polycrystals,Y-TZP)之间可能发生的化学反应。方法:采用傅里叶转换红外光谱分析(Fourier transform infrared spectroscopy,FTIR)研究MDP与Y-TZP接触后的化学键特征峰的变化。利用密度泛函理论方法,对MDP和MDP/四方相氧化锆晶体进行几何结构优化和红外光谱计算,得到稳定结构及振动模式,与FTIR结果进行对比。结果:FTIR结果与量子化学方法模拟的红外光谱结果均发现,MDP接触氧化锆后MDP分子中的P—O键发生变化,且都向着波数降低的方向移动。结论:MDP与Y-TZP之间发生的化学反应是基于MDP分子的PO32-基团的作用。
[Abstract]:Objective: to analyze the possible chemical reactions between 10-methacryloxy decyldihydrogen phosphate phosphate monomers and yttria-stabilized tetragonal zirconia polycrystalline Y-TZPs. Methods: Fourier transform infrared light (FTIR) was used to analyze the chemical reactions between the phosphate monomers 10-methacryloxy decyldihydrogen phosphate phosphate monomers and yttria-stabilized tetragonal zirconia polycrystalline Y-TZPs. Spectral analysis of Fourier transform infrared spectroscopy (FTIR) is used to study the change of chemical bond characteristic peaks after MDP contact with Y-TZP. Density functional theory (DFT) method is used to study the change of chemical bond characteristic peaks after contact with Y-TZP. The geometrical structure of MDP and MDP/ tetragonal phase zirconia crystals were optimized and the infrared spectra were calculated. The stable structure and vibration mode were obtained. Results compared with the results of FTIR, it was found that the P-O bond in MDP molecule changed after contact with MDP by quantum chemical method and the results of IR spectra simulated by quantum chemistry method showed that the P-O bond in MDP molecule changed after contact with Zirconia. Conclusion the chemical reaction between MDP and Y-TZP is based on the action of PO32- group of MDP molecule.
【作者单位】： 南京医科大学附属口腔医院修复科;南京医科大学附属口腔医院口腔疾病研究江苏省重点实验室;南京医科大学附属口腔医院牙体牙髓科;
【基金】：国家自然科学基金(81400539) 江苏高校优势学科建设工程资助项目(2014-37) 江苏省自然科学基金(BK20150998,BK20140913) 江苏省高校自然科学基金(15KJB320003)
【分类号】：R783.1
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