Theoretical Investigation on Photoinduced Electron Transfer between Chloranil and Biphenylene

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (23): 2319-2322. Previous Articles Next Articles

四氯化苯醌-二苯撑体系的光诱导电子转移研究

李柳鸣¹, 李泽荣¹, 段晓惠², 李象远²

1. 四川大学化学学院, 成都, 610065;
2. 四川大学化工学院, 成都, 610065

投稿日期:2004-02-03 修回日期:2004-07-06 发布日期:2014-02-17
通讯作者: 李象远,E-mail:xyli@scu.edu.cn E-mail:xyli@scu.edu.cn
基金资助:
教育部重点科技(No.02054)资助项目.

Theoretical Investigation on Photoinduced Electron Transfer between Chloranil and Biphenylene

LI Liu-Ming¹, LI Ze-Rong¹, DUAN Xiao-Hui², LI Xiang-Yuan²

1. College of Chemistry, Sichuan University, Chengdu 610065;
2. College of Chemical Engineering, Sichuan University, Chengdu 610065

Received:2004-02-03 Revised:2004-07-06 Published:2014-02-17

Abstract

Theoretical calculation has been performed for the photoinduced electron transfer between chloranil and biphenylene.The center-center distance between the donor and acceptor of the complex has been optimized by using MP2 method, and the counterpoise method has been adopted to consider the basis set superposition error.Four lowlying excited singlet states of chloranil-biphenylene (CL-BP) complex have been investigated by using the method of configuration interaction singles.It is concluded that CL and BP can form a stable electron donor-acceptor complex and light absorption can directly produce excited charge transfer state.Based on the approximation of spherical cavity and point dipole, the solvation correction of the absorption spectrum has been made for the charge transfer transition.The red shift of 0.443 eV was predicted.The result shows that the theoretical calculation agrees well with the experimental observations.

Key words: ab initio, photoinduced electron transfer, charge transfer state, spectral shift

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LI Liu-Ming, LI Ze-Rong, DUAN Xiao-Hui, LI Xiang-Yuan. Theoretical Investigation on Photoinduced Electron Transfer between Chloranil and Biphenylene[J]. Acta Chimica Sinica, 2004, 62(23): 2319-2322.

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References

[1] Kavarnos, G. J.; Turro, N. J. Chem. Rev. 1986, 86, 401.
[2] Piotrowiak, P. Chem. Soc. Rev. 1999, 28, 143.
[3] Masashi, T. Bull. Chem. Soc. Jpn. 1993, 66, 3171.
[4] Tsuneo, F.; Yukio, I.; Takeshi, N.; Nobuaki, T.; Shozi, M. Chem. Phys. Lett. 1998, 287, 725.
[5] Bunji, U.; Norkiko, O.; Kunimasa, S. J. Phys. Chem. A 2000, 104, 3064.
[6] Fu, K.-X.; Li, X.-Y.; Zhu, Q. Chin. Sci. Bull. 2003, 48, 1152 (in Chinese). (傅克祥, 李象远, 朱权, 科学通报, 2003, 48, 1152.)
[7] Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E. Jr.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A. 7, Gaussian Inc., Pittsburgh PA, 1998.
[8] Matsuura, A.; Nishinaga, T.; Komatsu, K. J. Am. Chem. Soc. 2000, 122, 10007.
[9] Sung, S. K.; Dong, Y. Y.; In, H. C. Bull. Korean Chem. Soc. 1987, 8, 296.
[10] Broo, A.; Holmen, A. J. Phys. Chem. A 1997, 101, 3589.
[11] Haga, N.; Nakajima, H.; Takayanagi, H.; Tokumaru, K. J. Org. Chem. 1998, 63, 5372.
[12] Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
[13] Tapia, O.; Goscinski, O. Mol. Phys. 1975, 29, 1653.
[14] (a) Weast, R. C.; Astle, M. J. CRC Handbook of Chemistry and Physics, 63rd ed., CRC Press, Inc, Florida, 1982～1983, p. E-51.
(b) Dean, J. A. (Ed.), Lange's Handbook of Chemistry, 15th ed., McGraw-Hill, Inc., New York, 1999, pp. 11, 17.

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四氯化苯醌-二苯撑体系的光诱导电子转移研究

Theoretical Investigation on Photoinduced Electron Transfer between Chloranil and Biphenylene

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