中文
Earlier issues
Announcement
More
Progress in Chemistry 2007, Vol. 19 Issue (10): 1449-1459   Next Articles

• Invited Article •

Ab initio Studies on the Photochemical Reactions

Ding Wanjian;Fang Weihai**   

  1. College of Chemistry,Beijing Normal University,Beijing 100875,China
  • Received: Revised: Online: Published:
  • Contact: Fang Weihai
PDF ( 1813 ) Cited
Export

EndNote

Ris

BibTeX

Photochemical reaction is one of the most basic, but very important, physical and chemical processes, which play a unique role in many fields. Photochemical reaction is quite difficult to explore theoretically, due to the limit of present computational methods and complication of photochemical reaction processes. This makes it a challenging subject in chemistry and the related fields. The present paper focused mainly on ab initio studies of excited-state nature and mechanistic photochemistry of carbonyl compounds, which provide some useful information for further investigation of photochemical reactions.
Key words: Photochemistry, Reaction mechanism, Ab initio investigation, CASSCF, Excited states, Carbonyl compounds

CLC Number: 

[ 1 ] De Feyter S , Diau E W G, Zewail A H. Angew. Chem. Int .Ed. , 2000 , 39 : 260 —263
[ 2 ] Wagner P J . Acc. Chem. Res. , 1971 , 4 : 168 —177
[ 3 ] Gilbert A , Baggott J . Essentials of Molecular Photochemistry.Boca Raton , FL : CRC Press , 1991
[ 4 ] Horspool W, Armesto D. Organic Photochemistry : A Comprehensive Treatment . Ellis Horwood Limited , 1992
[ 5 ] Wagner P J . in CRC Handbook of Organic Photochemistry and Photobiology (eds. Horspool W M, Song P S) . Boca Raton : CRC Press , 1995
[ 6 ] Turro N J . Modern Molecular Photochemistry. University Science Books , 1990
[ 7 ] Diau E W G, Kötting C , Zewail A H. ChemPhysChem, 2001 , 2 :273 —293
[ 8 ] Diau E W G, Kötting C , Zewail A H. ChemPhysChem, 2001 , 2 :294 —309
[ 9 ] Liu D , Fang W H , Fu X Y. Chem. Phys. Lett . , 2000 , 325 :86 —92
[10] Setokuchi O , Simizu Y. J . Mol . Struct . , 1997 , 401 : 29 —33
[11] Setokuchi O , Matuzawa S , Shimizu Y. Chem. Phys. Lett . ,1998 , 284 : 19 —23
[12] Sakurai H , Kato S. J . Mol . Struct . , 1999 , 461 : 145 —152
[13] Diau E W G, Kötting C , Sälling T I , et al . ChemPhysChem,2002 , 3 : 57 —78
[14] Hess B , Bruna P J , Buenker R J , et al . Chem. Phys. , 1976 ,18 : 267 —280
[15] Galasso V. J . Chem. Phys. , 1990 , 92 : 2495 —2504
[16] Gwaltney S R , Bartlett R J . Chem. Phys. Lett . , 1995 , 241 :26 —32
[17] Merchán M, Roos B O , McDiardmid R , et al . J . Chem. Phys. ,1996 , 104 : 1791 —1804
[18] Liao D W, Mebel A M, Hayashi M, et al . J . Chem. Phys. ,1999 , 111 : 205 —215
[19] Sälling T I , Diau E W G, Kötting C , et al . ChemPhysChem,2002 , 3 : 79 —97
[20] Deshmukh S , Hess W P. J . Chem. Phys. , 1994 , 100 : 6429 —6433
[21] Deshmukh S , Myers J D , Xantheas S S , et al . J . Phys. Chem. ,1994 , 98 : 12535 —12544
[22] Sumathi R , Chandra A K. J . Chem. Phys. , 1993 , 99 : 6531 —6536
[23] Arunan E. J . Phys. Chem. A , 1997 , 101 : 4838 —4839
[24] Lane I C , Meehan R , Powis I. J . Phys. Chem. , 1995 , 99 :12371 —12374
[25] Kroger P M, Riley S J . J . Chem. Phys. , 1977 , 67 : 4483 —4490
[26] Person M D , Kash P W, Butler L J . J . Chem. Phys. , 1992 , 97 :355 —373
[27] Person M D , Kash P W, Butler L J . J . Phys. Chem. , 1992 , 96 :2021 —2023
[28] North S , Blank D A , Lee Y T. Chem. Phys. Lett . , 1994 , 224 :38 —42
[29] Hunnicutt S S , Waits L D , Guest J A. J . Phys. Chem. , 1989 ,93 : 5188 —5195
[30] Hunnicutt S S , Waits L D , Guest J A. J . Phys. Chem. , 1991 ,95 : 562 —570
[31] Naik P D , Upadhyaya H P , Kumar A , et al . Chem. Phys. Lett . ,2001 , 340 : 116 —122
[32] Person M D , Kash P W, Schofiels S A , et al . J . Chem. Phys. ,1991 , 95 : 3843 —3846
[33] Kash P W, Waschewsky G C G, Butler L J . J . Chem. Phys. ,1994 , 100 : 4017 —4018
[34] Kash P W, Waschewsky G C G, Butler L J . J . Chem. Phys. ,1993 , 99 : 4479 —4494
[35] Waschewsky G C G, Kash P W, Myers T L , et al . J . Chem.Soc. Fraraday Trans. , 1994 , 90 : 1581 —1598
[36] Butler L J . Annu. Rev. Phys. Chem. , 1998 , 49 : 125 —171
[37] Marks A J . J . Chem. Phys. , 2001 , 114 : 1700 —1708
[38] Chen X B , Fang W H. J . Am. Chem. Soc. , 2004 , 126 :8976 —8980
[39] Chen X B , Fang W H. J . Am. Chem. Soc. , 2003 , 125 :9689 —9698
[40] Chen X B , Fang W H , Phillips D L. J . Phys. Chem. A , 2006 ,110 : 4434 —4441
[41] Wang Y W, He H Y, Fang W H. J . Mol . Struct . , 2003 , 634 :281 —287
[42] He H Y, Fang W H. J . Am. Chem. Soc. , 2003 , 125 : 16139 —16147
[43] He H Y, Fang W H. J . Phys. Chem. A , 2004 , 108 : 5386 —5392
[44] Fang W H , Phillips D L. ChemPhysChem, 2002 , 10 : 889 —892
[45] Fang W H , Phillips D L. J . Theor. Comput . Chem. , 2003 , 2 :23 —31
[46] Fang W H , Liu R Z. J . Chem. Phys. , 2001 , 115 : 10431 —10437
[47] Tian Y C , Fang W H. J . Phys. Chem. A , 2006 , 110 : 11704 —11710
[48] Fang W H , Liu R Z , Zheng X M, et al . J . Org. Chem. , 2002 ,67 : 8407 —8415 , and references therein
[49] Xiao H Y, Liu Y J , Fang W H. J . Mol . Struct . , 2007 , 802 :99 —103
[50] Li J , Zhang F , Fang W H. J . Phys. Chem. A , 2005 , 109 :7718 —7724
[51] Ding W J , Fang W H , Liu R Z. Chem. Phys. Lett . , 2003 , 369 :570 —578
[52] Ding W J , Fang W H , Liu R Z. Chem. Phys. Lett . , 2002 , 351 :9 —17
[53] Ding W J , Fang W H , Liu R Z , et al . J . Chem. Phys. , 2002 ,117 : 8745 —8753
[54] Zhang F , Ding W J , Fang W H. J . Chem. Phys. , 2006 , 125 :art . no. 184305
[55] Chen S L , Fang W H. J . Phys. Chem. A , 2006 , 110 : 944 —950
[56] Mebel A M, Hayashi M, Liang K K, et al . J . Phys. Chem. A ,1999 , 103 : 10674 —10690 , and references therein
[57] Su H M, He Y, Kong F A , et al . J . Chem. Phys. , 2000 , 113 :1891 —1897
[58] Jolly G S , McKenney D J , Singleton D L , et al . J . Phys.Chem. , 1986 , 90 : 6557 —6562
[59] Singleton D L , Paraskevopoulos G, Irwin R S , et al . J . Am.Chem. Soc. , 1988 , 110 : 7786 —7790
[60] Singleton D L , Paraskevopoulos G, Irwin R S. J . Am. Chem.Soc. , 1989 , 111 : 5248 —5251
[61] Jolly G S , Singleton D L , McKenney D J , et al . J . Chem.Phys. , 1986 , 84 : 6662 —6667
[62] Jolly G S , Singleton D L , Paraskevopoulos G. J . Phys. Chem. ,1987 , 91 : 3463 —3465
[63] Singleton D L , Paraskevopoulos G, Irwin R S. J . Phys. Chem. ,1990 , 94 : 695 —699
[64] Irwin R S , Singleton D L , Paraskevopoulos G, et al . Int . J .Chem. Kinet . , 1994 , 26 : 219 —225
[65] Ebata T , Amano T , Ito M. J . Chem. Phys. , 1989 , 90 : 112 —117
[66] Brouard M, O’Mahony J . Chem. Phys. Lett . , 1988 , 149 : 45 —50
[67] Brouard M, Simons J P , Wang J X. Faraday Discuss. Chem.Soc. , 1991 , 91 : 63 —72
[68] Lee KW, Lee K S , Jung K H , et al . J . Chem. Phys. , 2002 ,117 : 9266 —9274
[69] Schwell M, Dulieu F , Jochims H W, et al . J . Phys. Chem. A ,2002 , 106 : 10908 —10918
[70] Martínez-Núìez E , Vázquez S , Granucci G, et al . Chem. Phys.Lett . , 2005 , 412 : 35 —40
[71] Khriachtchev L , Macoas E , Pettersson M, et al . J . Am. Chem.Soc. , 2002 , 124 : 10994 —10995
[72] Garavelli M, Bernardi F , Olivucci M, et al . Faraday. Discuss. ,1998 , 110 : 51 —70
[73] Silva C R , Reilly J P. J . Phys. Chem. , 1996 , 100 : 17111 —17123 , and References Therein
[74] Molina V , Merchán M. J . Phys. Chem. A , 2001 , 105 : 3745 —3751 , and References Therein
[75] Feenstra J S , Park S T , Zewail A H. J . Chem. Phys. , 2005 ,123 : 221104
[76] Bernardi F , Olivucci M, Robb M A. Chem. Soc. Rev. , 1996 ,321 —328 , and References Therein
[77] Anderson R W, Hochstrasser R M, Lutz H , et al . J . Chem.Phys. , 1974 , 61 : 2500 —2506
[78] Morris J M, Williams D F. Chem. Phys. Lett . , 1974 , 25 :312 —314
[79] Matsumoto T , Sato M, Hirayama S. Chem. Phys. Lett . , 1972 ,13 : 13 —15
[80] El-Sayed M A. J . Chem. Phys. , 1964 , 41 : 2462 —2467
[81] El-Sayed M A , Leyerle R. J . Chem. Phys. , 1975 , 62 : 1579 —1580
[82] Halpern A M, Ware W R. J . Chem. Phys. , 1970 , 53 : 1969 —1977
[83] Hansen D A , Lee E KC. J . Chem. Phys. , 1975 , 62 : 183 —189
[84] Koseki S , Schmidt M W, Gordon M S. J . Phys. Chem. , 1992 ,96 : 10768 —10772
[85] Lumento F , Zanirato V , Fusi S , et al . Angew. Chem. Int . Ed. ,2007 , 46 : 414 —420
[86] Andruniow T , Fantacci S , de Angelis F , et al . Angew. Chem.Int . Ed. , 2005 , 44 : 6077 —6081
[87] Sinicropi A , Andruniow T , Ferre N , et al . J . Am. Chem. Soc. ,2005 , 127 : 11534 —11535
[88] Olivucci M, Lami A , Santoro F. Angew. Chem. Int . Ed. ,2005 , 44 : 5118 —5121
[89] Groenhof G, Bouxin-Cademartory M, Hess B , et al . J . Am.Chem. Soc. , 2004 , 126 : 4228 —4233
[90] 李娟(Li J ) . 北京师范大学博士学位论文( Ph. D.Dissertation of Beijing Normal University) , 2007
[1] Bin Jia, Xiaolei Liu, Zhiming Liu. Selective Catalytic Reduction of NOx by Hydrogen over Noble Metal Catalysts [J]. Progress in Chemistry, 2022, 34(8): 1678-1687.
[2] Mingjue Zhang, Changpo Fan, Long Wang, Xuejing Wu, Yu Zhou, Jun Wang. Catalytic Reaction Mechanism for Hydroxylation of Benzene to Phenol with H2O2/O2 as Oxidants [J]. Progress in Chemistry, 2022, 34(5): 1026-1041.
[3] Shiying Yang, Danyang Fan, Xiaojuan Bao, Peiyao Fu. Modification Mechanism of Zero-Valent Aluminum by Carbon Materials [J]. Progress in Chemistry, 2022, 34(5): 1203-1217.
[4] Bolin Zhang, Shengyang Zhang, Shengen Zhang. The Use of Rare Earths in Catalysts for Selective Catalytic Reduction of NOx [J]. Progress in Chemistry, 2022, 34(2): 301-318.
[5] Bai Wenji, Shi Yubing, Mu Weihua, Li Jiangping, Yu Jiawei. Computational Study on Cs2CO3-Assisted Palladium-Catalyzed X—H(X=C,O,N, B) Functionalization Reactions [J]. Progress in Chemistry, 2022, 34(10): 2283-2301.
[6] Xuechuan Wang, Yansong Wang, Qingxin Han, Xiaolong Sun. Small-Molecular Organic Fluorescent Probes for Formaldehyde Recognition and Applications [J]. Progress in Chemistry, 2021, 33(9): 1496-1510.
[7] Xiaolin Liu, Xiya Yang, Hailong Wang, Kang Wang, Jianzhuang Jiang. Organic Compounds as Electrode Materials for Rechargeable Devices [J]. Progress in Chemistry, 2021, 33(5): 818-837.
[8] Yi Zhang, Meng Zhang, Yifan Tong, Haixia Cui, Pandeng Hu, Weiwei Huang. Application of Multi-Carbonyl Covalent Organic Frameworks in Secondary Batteries [J]. Progress in Chemistry, 2021, 33(11): 2024-2032.
[9] Changfan Xu, Xin Fang, Jing Zhan, Jiaxi Chen, Feng Liang. Progress for Metal-CO2 Batteries: Mechanism and Advanced Materials [J]. Progress in Chemistry, 2020, 32(6): 836-850.
[10] Chenhui Wei, Heyun Fu, Xiaolei Qu, Dongqiang Zhu. Environmental Processes of Dissolved Black Carbon [J]. Progress in Chemistry, 2017, 29(9): 1042-1052.
[11] Ming Ge, Zhenlu Li. All-Solid-State Z-Scheme Photocatalytic Systems Based on Silver-Containing Semiconductor Materials [J]. Progress in Chemistry, 2017, 29(8): 846-858.
[12] Shiying Yang, Yixuan Zhang, Di Zheng, Jia Xin. Surface Reaction Mechanism of ZVAl Applied in Water Environment:A Review [J]. Progress in Chemistry, 2017, 29(8): 879-891.
[13] Xiaojun Shen, Panli Huang, Jialong Wen, Runcang Sun. Research Status of Lignin Oxidative and Reductive Depolymerization [J]. Progress in Chemistry, 2017, 29(1): 162-178.
[14] Yao Zhen, Dai Boen, Yu Yunfei, Cao Kun. Thiol-Epoxy Click Chemistry and Its Applications in Macromolecular Materials [J]. Progress in Chemistry, 2016, 28(7): 1062-1069.
[15] Liu Ying, He Hongping, Wu Deli, Zhang Yalei. Heterogeneous Catalytic Ozonation Reaction Mechanism [J]. Progress in Chemistry, 2016, 28(7): 1112-1120.