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化学进展 1997, Vol. 9 Issue (03): 253- 前一篇   后一篇

• 综述与评论 •

化学反应过渡态的计算方法

王沁泌;蒋华良;陈凯先;唐赟;陈建忠;嵇汝运   

  1. (中国科学院上海药物研究所 上海 200031)
  • 收稿日期:1996-07-01 修回日期:1997-03-01 出版日期:1997-09-24 发布日期:1997-09-24

Calculational Methods on Transition States of Chemical Reactions

Wang Qinmi;Jiang Hualiang;Chen Kaixian;Tang Yun;Chen Jianzhong;Ji Ruyun   

  1. (Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 200031, China)
  • Received:1996-07-01 Revised:1997-03-01 Online:1997-09-24 Published:1997-09-24

化学反应过渡态结构对化学反应机理的研究有重要作用, 但实验上无法直接得到。近年来发展了一些量子化学和分子力学方法, 可以从理论上计算出过渡态结构, 本文对这些计算方法进行了详细介绍。

The transition state plays an important role in mechanism research of chemical reactions, but it is hard to determine experimentally. Recently, some quantum chemical and molecularm echanicalm ethods have been developed and it is possible to calculate the structures of transition states. These methods are reviewed and examined in detail.

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[1 ] Eyring H, Chem. Rev. , 1935, 17, 65.
[2 ] Cerjan C J , Miller W H, J. Chem. Phys. , 1981, 75, 6.
[3 ] Simons J , Jorgensen P, Taylor H et al. , J. Phys. Chem. , 1983, 87, 2745.
[4 ] Banerjee A , Adams N , Simons J et al. , J. Phys. Chem. , 1985, 89, 52.
[5 ] Baker J , J. Comput. Chem. , 1986, 7, 385.
[6 ] Hoffman D K, Nord R S, Ruedenberg K, Theor. Chim. Acta, 1986, 69, 265.
[7 ] Jorgensen P, Jensen H J A , Helgader T , Theor. Chim. Acta, 1988, 73, 55.
[8 ] Sun J , Ruedenberg K, J. Chem. Phys. , 1993, 98, 9707.
[9 ] Helgaker T , Chem. Phys. Lett. , 1991, 182, 503.
[10 ] Sun J , Ruedenberg K, J. Chem. Phys. , 1994, 101, 2157.
[11 ] Abashkin Y, Russo N , J. Chem. Phys. , 1994, 100, 4477.
[12 ] Abashkin Y, Russo N , Joscano M , Int. J. Quan. Chem. , 1994, 52, 695.
[13 ] Muller K, Brown L D, Theor. Chim. Acta, 1979, 55, 75.
[14 ] Dewar M J S, Healy E F, Stewart J J P, J. Chem. Soc. , Faraday Trans. , 1984, 80, 227.
[15 ] Cardenas-Lailhacar C, Zerner M C, Int. J. Quan. Chem. , 1995, 55, 429.
[16 ] Westheimer F H, Mayer J E, J. Chem. Phys. , 1946, 14, 733.
[17 ] Houk K N , Paddon-Row M N , Spellmeyer D C et al. , J. Org. Chem. , 1986, 51, 2874.
[18 ] Jensen F, J. Am. Chem. Soc. , 1992, 114, 1597.
[19 ] Singh U C, Kollman P A , J. Comput. Chem. , 1986, 7, 718.
[20 ] Field M J , Bash P A , Karplus M , J. Comput. Chem. , 1990, 11, 700.
[21 ] Bash P A , Field M J , Karplus M , J. Am. Chem. Soc. , 1987, 109, 8092.
[22 ] Brooks B R, Burccoleri R E, Olafson B D et al. , J. Comput. Chem. , 1983, 4, 187.
[23 ] Mc Iver J W , Komornicki A , J. Am. Chem. Soc. , 1972, 94 (8) , 2625.
[24 ] Ju G, Chen D, Chin. J. Chem. , 1995, 13 (4) , 299.
[25 ] Chen D, Chen B, Ning S, Chin. J. Chem. , 1994, 12 (1) , 26.
[26 ] White D N J , BovillM J , J. Chem. Soc. , Perkin Trans. I I , 1983, 225.
[27 ] Andres J , Moliner V , Krechl J , Bioorg. Chem. , 1994, 22, 58.
[28 ] Andres J , Moliner V , Domingo L R, J. Am. Chem. Soc. , 1995, 117, 8807.
[29 ] Tapia O , Andres J , Safont V S, J. Chem. Soc. , Faraday Trans. , 1994, 90 (16) , 2365.
[30 ] Andres J , Safont V S, Tapia O , Chem. Phys. Lett. , 1992, 198 (5) , 515.
[31 ] Andres J , Safont V S, Queralt J , Tapia O , J. Phys. Chem. , 1993, 97, 7888.
[32 ] Tapia O , Andres J , Mol. Eng. , 1992, 2, 37.
[33 ] Tapia O , Andres J , Safont V S, J. Phys. Chem. , 1994, 98, 4821.
[34 ] Tapia O , Andres J , Cardenas R, Chem. Phys. Lett. , 1992, 189, 395.
[35 ] Tapia O , Cardenas R, Andres J , Int. J. Quan. Chem. , 1991, 39, 767.
[36 ] Andres J , Moliner V , Krechl J , Silla E, Bioorg. Chem. , 1993, 21, 260.
[37 ] Wilkie J , Williams I H, J. Am. Chem. Soc. , 1992, 114, 5423.
[38 ] Andres J , Moliner V , Safont V S, J. Chem. Soc. , Faraday Trans. , 1994, 90 (12) , 1703.
[39 ] Anthony C, Principles and Applications of Quinoproteins, Marcel Dekker, New York, 1993, 17~45.
[40 ] Salisbury S A , Forrest H S, Cruse W B T et al. , Nature, 1979, 280, 843

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摘要

化学反应过渡态的计算方法