Optimal control of the initiation of a pericyclic reaction in the electronic ground state#

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• 作者：TIMM BREDTMANN (1) bredt@chemie.fu-berlin.de
  J?RN MANZ (1) jmanz@chemie.fu-berlin.de
• 关键词：Quantum dynamics – optimal control – pericyclic reaction – semibullvalene
• 刊名：Journal of Chemical Sciences
• 出版年：2012
• 出版时间：January 2012
• 年：2012
• 卷：124
• 期：1
• 页码：121-129
• 全文大小：304.6 KB
• 参考文献：1. Schwebel A, Brestel M and Yogev A 1984 Chem. Phys. Lett. 107 579
  2. Dohle M, Manz J and Paramonov G K 1995 Ber. Bunsenges. Phys. Chem. 99 478
  3. Dohle M, Manz J, Paramonov G K and Quast H 1995 Chem. Phys. 197 91
  4. Korolkov M V, Manz J and Paramonov G K 1996 J. Chem. Phys. 105 10874
  5. Iwakura I, Yabushita A and Kobayashi T 2010 Chem. Lett. 39 374
  6. Tannor D J and Rice S A 1985 J. Chem. Phys. 83 5013
  7. Peirce A P, Dahleh M A and Rabitz H 1988 Phys. Rev. A 37 4950
  8. Jakubetz W, Manz J and Schreier H-J 1990 Chem. Phys. Lett. 165 100
  9. Rice S A and Zhao M 2000 Optical Control of Molecular Dynamics (John Wiley & Sons, New York)
  10. Shapiro M and Brumer P 2003 Principles of the quantum control of molecular processes (Wiley, New Jersey)
  11. Cope A C and Hardy E M 1940 J. Am. Chem. Soc. 62 441
  12. Zimmerman H E and Grunewald G L 1966 J. Am. Chem. Soc. 88 183
  13. Cheng A K, Anet F A L, Mioduski J and Meinwald J 1974 J. Am. Chem. Soc. 96 2887
  14. Martin H-D and Urbanek T 1985 J. Am. Chem. Soc. 107 5532
  15. Bergmann K, G?rtler S, Manz J and Quast H 1993 J. Am. Chem. Soc. 115 1490
  16. Quast H, Herkert T, Witzel A, Peters E M, Peters K and von Schnering H G 1994 Chem. Ber. 127 921
  17. Williams R V and Kurtz H A 1994 J. Chem. Soc. Perkin Trans. 2 2 147
  18. Jiao H, Nagelkerke R, Kurtz H A, Williams R V, Borden W T and von Ragué Schleyer P 1997 J. Am. Chem. Soc. 119 5921
  19. Jackman L M, Fernandes E, Heubes M and Quast H 1998 Eur. J. Org. Chem. 2209
  20. Quast H and Seefelder M 1999 Angew. Chem. Int. Ed. 38 1064
  21. Williams R V 2001 Eur. J. Org. Chem. 227
  22. Williams R V 2001 Chem. Rev. 101 1185
  23. Staroverov V N and Davidson E R 2001 J. Mol. Struct. 573 81
  24. Goren A C, Hrovat D A, Seefelder M, Quast H and Borden W T 2002 J. Am. Chem. Soc. 124 3469
  25. Garavelli M, Bernardi F, Cembran A, Casta?o O, Frutos L M, Merchán M and Olivucci M 2002 J. Am. Chem. Soc. 124 13770
  26. Brown E C, Henze D K, and Borden W T 2002 J. Am. Chem. Soc. 124 14977
  27. Seefelder M, Heubes M, Quast H, Edwards W D, Armantrout J R, Williams R V, Cramer C J, Goren A C, Hrovat D A, and Borden W T 2005 J. Org. Chem. 70 3437
  28. Shaik S S and Hiberty P C 2008 A chemist’s guide to valence bond theory (Wiley, Hoboken)
  29. Williams R V 2009 Strained hydrocarbons (Wiley, Weinheim) pp. 399–424
  30. Brown E C, Bader R F W and Werstiuk N H 2009 J. Phys. Chem. A 113 5254
  31. Greve D R 2010 J. Phys. Org. Chem. 24 222
  32. Rozgonyi T, Bartók-Pártay A and Stirling A 2010 J. Phys. Chem. A 114 1207
  33. Zhang X, Hrovat D A and Borden W T 2010 Org. Lett. 12 2798
  34. Andrae D, Barth I, Bredtmann T, Hege H-C, Manz J, Marquardt F and Paulus B 2011 J. Phys. Chem. B 115 5476
  35. Dewar M J S 1984 J. Am. Chem. Soc. 106 209
  36. Desimoni G, Tacconi G, Barco A and Pollini G P 2007 Natural products synthesis through pericyclic reactions (American Chemical Society, Washington, DC)
  37. Berson J A 1980 Rearrangements in ground and excited states, Vol. 1 (Academic Press, New York) p. 311
  38. Lowry T H and Richardson K S 1987 Mechanism and theory in organic Chemistry (Harper and Row, New York)
  39. Anslyn E V and Dougherty D A 2006 Modern physical organic chemistry (University Science Books, Sausalito)
  40. Smith M B and March J 2007 Advanced organic chemistry reactions, mechanisms, and structure (Wiley, Hoboken)
  41. Vollhardt K P C and Schore N E 2007 Organic chemistry – structure and function (Freeman, New York)
  42. Wilkins R G 1991 Kinetics and mechanism of reactions of transition metal complexes (Verlag Chemie, Weinheim)
  43. Jordan R B 2007 Reaction mechanisms of inorganic and organometallic systems (Oxford University Press, Oxford)
  44. Mathews C K, van Holde K E and Ahern K G 1999 Biochemistry (Prentice Hall, Upper Saddle River)
  45. Nelson D L and Cox M M 2009 Lehninger principles of biochemistry (Freeman, New York)
  46. Borden W T, Loncharich R J, and Houk K N 1988 Ann. Rev. Phys. Chem. 39 213
  47. Xu L, Doubleday C E and Houk K N 2010 J. Am. Chem. Soc. 132 3029
  48. McFarland B K, Farrell J P, Bucksbaum P H and Gühr M 2008 Science 322 1232
  49. Bisgaard C Z, Clarkin O J, Wu G, Lee A M D, Ge?ner O, Hayden C C and Stolow A 2009 Science 323 1464
  50. W?rner H J, Bertrand J B, Kartashov D V, Corkum P B and Villeneuve D M 2010 Nature 466 604
  51. Goulielmakis E, Loh Z-H, Wirth A, Santra R, Rohringer N, Yakovlev V S, Zherebtsov S, Pfeifer T, Azzeer A M, Kling M F, Leone S R and Krausz F 2010 Nature 466 739
  52. Ben-Nun M, Martínez T J, Weber P M and Wilson K R 1996 Chem. Phys. Lett. 262 405
  53. Niikura H, Villeneuve D M and Corkum P B 2005 Phys. Rev. Lett. 94 083003
  54. Chelkowski S, Yudin G L and Bandrauk A D 2006 J. Phys. B 39 S409
  55. Debnarova A, Techert S, and Schmatz S 2006 J. Chem. Phys. 125 224101
  56. Schweigert I V and Mukamel S 2007 Phys. Rev. A 76 012504
  57. Mukamel S, Abramavicius D, Yang L, Zhuang W, Schweigert I V and Voronine D V 2009 Acc. Chem. Res. 42 553
  58. Smirnova O, Mairesse Y, Patchkovskii S, Dudovich N, Villeneuve D, Corkum P and Ivanov M Y 2009 Nature 460 972
  59. Baum P and Zewail A H 2009 Chem. Phys. 366 2
  60. Debnarova A, Techert S and Schmatz S 2010 J. Chem. Phys. 133 124309
  61. Krausz F and Ivanov M 2009 Rev. Mod. Phys. 81 163
  62. Werner H-J, Knowles P J, Manby F R, Schütz M, Celani P, Knizia G, Korona T, Lindh R, Mitrushenkov A, Rauhut G, Adler T B, Amos R D, Bernhardsson A, Berning A, Cooper D L, Deegan M J O, Dobbyn A J, Eckert F, Goll E, Hampel C, Hesselmann A, Hetzer G, Hrenar T, Jansen G, K?ppl C, Liu Y, Lloyd A W, Mata R A, May A J, McNicholas S J, Meyer W, Mura M E, Nicklass A, Palmieri P, Pflüger K, Pitzer R, Reiher M, Shiozaki T, Stoll H, Stone A J, Tarroni R, Thorsteinsson T, Wang M and Wolf A 2010 Molpro, version 2010.1, a package of ab initio programs, see http://www.molpro.net
  63. Becke A. D 1993 J. Chem. Phys. 98 5648
  64. Lee C, Yang W and Parr R G 1998 Phys. Rev. B 37 785
  65. Dunning T H 1989 J. Chem. Phys. 90 1007
  66. Stapelfeldt H and Seideman T 2003 Rev. Mod. Phys. 75 543
  67. Leibscher M, Averbukh I S and Rabitz H 2003 Phys. Rev. Lett. 90 213001
  68. Leibscher M, Averbukh I S and Rabitz H 2004 Phys. Rev. A. 69 013402
  69. Seideman T and Hamilton E 2006 Adv. At. Mol. Opt. Phys. 52 289
  70. Worth G A, Beck M H, J?ckle A and Meyer H-D 2007 The MCTDH Package, Version 8.2, (2000). H-D Meyer, Version 8.3 (2002), Version 8.4. See http://mctdh.uni-hd.de
  71. Wang L, Meyer H-D and May V 2006 J. Chem. Phys. 125 014102
  72. Schr?der M, Carreón-Macedo J L, and Brown A 2008 Phys. Chem. Chem. Phys. 10 850
  73. Combes J M, Grossmann A and Tchamitchian P 1989 Wavelets (Springer-Verlag, Berlin)
  74. Chandre C, Wiggins S and Uzer T 2003 Physica D 181 171
  75. Milo?evi? D B, Paulus G G, Bauer D and Becker W 2006 J. Phys. B.: At. Mol. Opt. Phys. 39 R203
  76. Bandrauk A D, Chelkowski S and Shon N. H 2002 Phys. Rev. Lett. 89 283903
  77. Hartke B, Kosloff R and Ruhman S 1989 Chem. Phys. Lett. 158 238
  78. Banin U, Bartana A, Ruhman S and Kosloff R 1994 J. Chem. Phys. 101 8461
  79. Sathyamurthy N 1992 Lasers in chemical and biological sciences (Wiley Eastern, New Delhi) pp. 19–29
  80. Kühn O and W?ste L (eds) Analysis and control of ultrafast photoinduced reactions, (Springer-Verlag Berlin)
  81. Ruhman S and Kosloff R 1990 J. Opt. Soc. Am. B 7, 1748
  82. Cerullo G, Bardeen C J, Wang Q and Shank C V 1996 Chem. Phys. Lett. 262 1362
  83. Mishima K and Yamashita K 1999 J. Chem. Phys. 110 7756
  84. Sathyamurthy N and Joseph T 1984 J. Chem. Edu. 61 968
  85. Belz S, Grohmann T and Leibscher M 2009 J. Chem. Phys. 131 034305
  86. Deeb O, Leibscher M, Manz J, von Muellern W and Seideman T 2007 ChemPhysChem 8 322
  87. Nagashima K and Takatsuka K 2009 J. Phys. Chem. A 113 15240
  88. Yonehara T and Takatsuka K 2009 Chem. Phys. 366 115
  89. Okuyama M and Takatsuka K 2009 Chem. Phys. Lett. 476 109
• 作者单位：1. Institut für Chemie und Biochemie, Freie Universit?t Berlin, Takustr. 3, 14195 Berlin, Germany
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Chemistry
  
• 出版者：Springer India
• ISSN：0973-7103

文摘

Pericyclic reactions in the electronic ground state may be initiated by down-chirped pump-dump sub-pulses of an optimal laser pulse, in the ultraviolet (UV) frequency and sub-10 femtosecond (fs) time domain. This is demonstrated by means of a quantum dynamics model simulation of the Cope rearrangement of Semibullvalene. The laser pulse is designed by means of optimal control theory, with detailed analysis of the mechanism. The theoretical results support the recent experimental initiation of a pericyclic reaction. The present approach provides an important step towards monitoring asynchronous electronic fluxes during synchronous nuclear pericyclic reaction dynamics, with femto-to-attosecond time resolution, as motivated by the recent prediction of our group.