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白皮杉醇PIC与OH自由基反应机理的理论研究 被引量:3

Theoretical Study on the Mechanism of Reaction Between Piceatannol and Hydroxyl Radical
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摘要 采用M05-2X/6-311++G(d,p)水平对白皮杉醇PIC清除OH自由基的气相反应机理进行了研究,并采用极化连续介质模型考察了极性溶剂对该反应机理的影响.结果表明,在气相和水溶液中OH自由基的抽氢反应均最易发生在B环的C4'OH位的酚羟基上,加成反应优先在乙烯双键和C4'原子上进行.在298 K的气相条件下,抽氢与加成反应主通道总速率常数kCVT/SCTTotal分别为5.46×1015和2.72×1014L·mol-1·s-1,抽氢反应为优势通道,且抽氢与加成反应均具有负温度效应. At M05-2X / 6-311 + + G( d,p) level,the reaction mechanisms between piceatannol and OH free radical were studied in gas phase,the effect of solvent polarity on the reaction mechanisms were also considered using the polarizable continuum model. The results show that the active position is C4' OH( OH is connected with C4') with B ring both in the gas and aqueous phase for hydrogen atom transfer mechanism. For radical adduct formation mechanism,OH radical preferred to adduct on Cα,Cβand C4'. At the temperature of298 K,the total rate constants of hydrogen atom transfer and radical adduct formation are 5. 46 × 10^15 and 2. 72×10^14L·mol^-1·s^-1,the more favorable channel is hydrogen atom transfer. Furthermore,the results also manifest that there is a negative correlation between the rate constants and temperature.
出处 《高等学校化学学报》 SCIE EI CAS CSCD 北大核心 2015年第8期1588-1595,共8页 Chemical Journal of Chinese Universities
基金 国家自然科学基金(批准号:21173139,21473108) 陕西省重点科技创新团队基金(批准号:2013KCT-17)资助~~
关键词 白皮杉醇 OH自由基 反应机理 密度泛函理论 Piceatannol OH radical Reaction mechanism Density functional theory
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参考文献22

  • 1杨刚,朱亮亮,吕侠,吴大畅,夏杨柳,马骁驰,辛毅,侯洁.双酚A葡萄糖醛酸苷的高效制备[J].高等学校化学学报,2014,35(2):314-318. 被引量:3
  • 2Mazzone G. , Malaj N. , Galano A. , RSC Advances, 2013, 1-3.
  • 3Kozlowski D. , Trouillas P. , Calliste C. , J. Phys. Chem. A, 2007, 111(6), 1138-1145.
  • 4Jankun E. S. , McCabe N. P. , Selman S. H. , J. Mol. Med. , 2000, 6,521-526.
  • 5Huang M. T. , Lysz T. , Ferraro T. , Cancer Res. , 1991, 51,813--819.
  • 6Gonzalez A. P. , Zepeda A. M. R. , Carmona J. R. L. , Galano A. , J. Mex. Chem. Soc., 2012, 56(3), 241-249.
  • 7Setoguehi Y. , Ofitani Y. , ho R. , J. Agric. Food Chem. , 2014, 62, 2541-2548.
  • 8Gomez M. C., Galano A., Idaboy J. R. A., RSCAdvances, 2013, 3(43), 20209-20218.
  • 9Medina M. E. , Galano A. , Idaboy J. R. A. , Phys. Chem. Chem. Phys., 2014, 16, 1197-1207.
  • 10Carmona J. R. L. , Martinez A. , Galano A. , J. Phys. Chem. B, 2014, 118, 10092-10100.

二级参考文献26

  • 1申勇立,曹映玉,杨恩翠,郝金库.异戊烯与甲醇成醚反应机理的量子化学研究[J].高等学校化学学报,2006,27(8):1535-1539. 被引量:2
  • 2Del Nero J,deMelo C.P.Optical Materials[J],2002,21:455-460.
  • 3Sakir Erkoc,Nevin Keskin,Figen Erkoc.Journal of Molecular Structure(Theochem.)[J],2003,631:67-73.
  • 4Stephen S.Leonard,Xia Chang,Jiang Bin-Hua,et al.Biochemical and Biophysical Research Communications[J],2003,309:1017-1026.
  • 5Kiyoshi Fukuhara,Naoki Miyata.Bioorganic & Medicinal Chemistry Letter[J],1998,8:3187-3192.
  • 6Susana Cadenas,Gustavo Barja.Free Radicl Biology & Medicine[J],1999,26:1531-1537.
  • 7Atsuko Matsuoka,Kenji Takeshita,Ayumi Furuta,et al.Mutation Research[J],2002,521:29-35.
  • 8Wu J;Wei W;Yang N Y;Shen X Y Tsuji I Yamamura T Li J Li X M.查看详情[J],Chem Res Chinese Universities2013(3):512-518.
  • 9Roy A;Bauer S;Lawrence B P.查看详情[J],PloS One2012(6):e38448-1-e38448-12.
  • 10邓茂先;吴德生;詹立.查看详情[J]{H}环境与健康杂志,2011(3):134-136.

共引文献8

同被引文献44

  • 1申勇立,郝金库,曹映玉,杨恩翠.白藜芦醇清理羟基自由基夺氢机理的量子化学研究[J].高等学校化学学报,2007,28(9):1743-1746. 被引量:7
  • 2Hoffmann M. R. , Martin S. T. , Choi W. , Bahnemann D. W. , Chem. Rev. , 1995, 95( 1 ), 69--96.
  • 3Hagfeldt A. , Gratzel M. , Acc. Chem. Res. , 2000, 33 (5), 269-277.
  • 4Nowotny J. , Sorrell C. C. , Bak T., Sheppard L. R. , Sol. Energy, 2005, 78(5), 593-602.
  • 5Chong M. N. , Jin B. , Chow C. W. K. , Saint C. , Water Res. , 2010, 44( 10), 2997-3027.
  • 6Joyce-Pruden C. , Pross J. K. , Li Y. Z. , J. Org. Chem. , 1992, 57(19), 5087-5091.
  • 7Park H. , Choi W. , Catal. Today, 2005, 101(3/4), 291-297.
  • 8Zhang M. , Wang Q. ,Chen C. C. , Zang L. , Ma W. H. , Zhao J. C. , Angew. Chem. Int. Ed. , 2009, 48(33) , 6081-6084.
  • 9Ferry J. L., Glaze W. H., Langmuir, 1998, 14(13), 3551-3555.
  • 10Wu W. M. , Wen L. R. , Shen L. J. , Liang R. W. , Yuan R. S. , Wu L. , Appl. Catal. B, 2013, 130-131, 163-167.

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