TD-DFT Accuracy in Determining Excited-state Structures and Fluorescence Spectra of Firefly Emitter

doi:10.1007/s40242-013-3050-6

Chemical Research in Chinese Universities ›› 2013, Vol. 29 ›› Issue (5): 982-985.doi: 10.1007/s40242-013-3050-6

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TD-DFT Accuracy in Determining Excited-state Structures and Fluorescence Spectra of Firefly Emitter

MIN Chun-gang¹, LENG Yan², YANG Xi-kun¹, REN Ai-min³, CUI Xiao-ying¹, XU Ming-li⁴, WANG Shao-hua¹

1. Research Center for Analysis and Measurement, Kunming University of Science and Technology, Kunming 650093, P. R. China;
2. Faculty of Chemical Engineering, Kunming University of Science and Technology, Kunming 650093, P. R. China;
3. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China;
4. Faculty of Science, Kunming University of Science and Technology, Kunming 650093, P. R. China

Received:2013-01-28 Revised:2013-03-04 Online:2013-10-01 Published:2013-09-17
Contact: MIN Chun-gang, REN Ai-min E-mail:minchungang@163.com;aimin_ren@yahoo.com.cn
Supported by:
Supported by the National Natural Science Foundation of China(Nos.21173099, 20973078, 51164017), the Applied Basic Research Plans Program of Yunnan Province, China(No.2011FZ040), the Scientific Research Fund of Yunnan Provincial Education Department, China(No.2012Y545), the Training Foundation for Talents of Kunming University of Science and Technology(No.KKSY201232040) and the Foundation of State Key Laboratory of Theoretical and Computational Chemistry, China.

Abstract

Abstract:

We analyzed the excited-state structures and emission spectra of firefly emitter, the anionic keto form of firefly oxyluciferin(keto-1), determined by the time dependent-density functional theory(TD-DFT) approach. The analysis is based on a direct comparison with the highly correlated CASSCF(MS-CASPT2) ab initio approach. 49 DFT functionals were considered and applied to the study. Among the tested functionals, mPW3PBE, B3PW91 and B3P86 give the best performance for ground-state geometry, absorption spectrum, excited-state geometry and emission spectrum.

Key words: Firefly, Time dependent-density functional theory(TD-DFT), Benchmarking, Keto-1, Excited state, Emi-ssion spectrum

MIN Chun-gang, LENG Yan, YANG Xi-kun, REN Ai-min, CUI Xiao-ying, XU Ming-li, WANG Shao-hua. TD-DFT Accuracy in Determining Excited-state Structures and Fluorescence Spectra of Firefly Emitter[J]. Chemical Research in Chinese Universities, 2013, 29(5): 982-985.

References

[1] Fraga H., Photochem. Photobiol. Sci., 2008, 7, 146
[2] Roda A., Pasini P., Mirasoli, M., Michelini E., Guardigli M., Trends Biotechnol., 2004, 22, 295
[3] Branchini B. R., Murtiashaw M. H., Magyar R. A., Portier N. C., Ruggiero M. C., Stroh J. G., J. Am. Chem. Soc., 2002, 124, 2112
[4] Branchini B. R., Southworth T. L., Murtiashaw M. H., Magyar R. A., Gonzalez S. A., Ruggiero M. C., Stroh J. G., Biochemistry, 2004, 43, 7255
[5] Wood K. V., Photochem. Photobiol., 1995, 62, 662
[6] Hastings J. W., Gene, 1996, 173, 5
[7] Liu Y. J., de Vico L., Lindh R., J. Photochem. Photobiol. A, 2008, 194, 261
[8] Navizet I., Liu Y. J., Ferré N., Xiao H. Y., Fang W. H., Lindh R., J. Am. Chem. Soc., 2010, 132, 706
[9] Yang T., Goddard J. D., J. Phys. Chem. A, 2007, 111, 4489
[10] Nakatani N., Hasegawa J. Y., Nakatsuji H., Chem. Phys. Lett., 2009, 469, 191
[11] Nakatani N., Hasegawa J. Y., Nakatsuji H., J. Am. Chem. Soc., 2007, 129, 8756
[12] Li Z. W., Min C. G., Ren A. M., Guo J. F., Goddard J. D., Feng J. K., Zuo L., Bull. Korean Chem. Soc., 2010, 31, 895
[13] Li Z. W., Ren A. M., Guo J. F., Yang T., Goddard J. D., Feng J. K., J. Phys. Chem. A, 2008, 112, 9796
[14] da Silva L. P., Esteves da Silva J. C. G., J. Comput. Chem., 2011, 32, 2654
[15] Min C. G., Ren A. M., Guo J. F., Zou L. Y., Goddard J. D., Sun C. C., ChemPhysChem, 2010, 11, 2199
[16] Jin J., Xu L., Guo S. J., Sun S. Y., Zhang S., Zhu C. L., Kong W., Jiang C. L., Chem. Res. Chinese Universities, 2012, 28(1), 91
[17] Li Z. S., Zou L. Y., Ren A. M., Feng J. K., Chem. J. Chinese Universities, 2012, 33(12), 2757
[18] Sun Y., Ren A. M., Li Z. S., Min C. G., Ren X. F., Feng J. K., Chem. J. Chinese Universities, 2011, 32(11), 2586
[19] Serrano-Andrés L., Merchàn M., J. Mol. Struct.(Theochem.), 2005, 729, 99
[20] Wada N., Sakai H., J. Biol. Phys., 2005, 31, 403
[21] Sundholm D., Chem. Phys. Lett., 1999, 302, 480
[22] Furche F., Ahlrichs R., Wachsmann C., Weber E., Sobanski A., Vogtle F., Grimme S., J. Am. Chem. Soc., 2000, 122, 1717
[23] Dreuw A., Dunietz B. D., Head-Gordon M., J. Am. Chem. Soc., 2002, 124, 12070
[24] Dreuw A., Fleming G. R., Head-Gordon M., J. Phys. Chem. B, 2003, 107, 6500
[25] Frisch M. J., Trucks G. W., Schlegel H. B., et al., Gaussian 09, Revision A.02, Gaussian Inc., Wallingford CT, 2009
[26] Grimme S., J. Comp. Chem., 2006, 27, 1787
[27] Becke A. D., Phys. Rev. A, 1988, 38, 3098
[28] Perdew J. P., Burke K., Ernzerhof M., Phys. Rev. Lett., 1996, 77, 3865
[29] Perdew J. P., Eds.; Ziesche P., Eschig H., Electronic Structure of So-lids'91, Akademie Verlag, Berlin, 1991, 11
[30] Hamprecht F. A., Cohen A., Tozer D. J., Handy N. C., J. Chem. Phys., 1998, 109, 6264
[31] Boese A. D., Doltsinis N. L., Handy N. C., Sprik M., J. Chem. Phys., 2000, 112, 1670
[32] Boese A. D., Handy N. C., J. Chem. Phys., 2001, 114, 5497
[33] Lee C., Yang W., Parr R. G., Phys. Rev. B, 1988, 37, 785
[34] Adamo C., Barone V., J. Chem. Phys., 1998, 108, 664
[35] Handy N. C., Cohen A., J. Mol. Phys., 2001, 99, 403
[36] Hoe W. M., Cohen A. J., Handy N. C., Chem. Phys. Lett., 2001, 341, 319
[37] Becke A. D., J. Chem. Phys., 1996, 104, 1040
[38] Zhao Y., Truhlar D. G., J. Chem. Phys., 2006, 125, 194101
[39] Boese A. D., Handy N. C., J. Chem. Phys., 2002, 116, 9559
[40] van Voorhis T., Scuseria G. E., J. Chem. Phys., 1998, 109, 400
[41] Perdew J. P., Phys. Rev. B, 1986, 33, 8822
[42] Schmider H. L., Becke A. D., J. Chem. Phys., 1998, 108, 9624
[43] Wilson P. J., Bradley T. J., Tozer D. J., J. Chem. Phys., 2001, 115, 9233
[44] Becke A. D., J. Chem. Phys., 1993, 98, 1372
[45] Henderson T. M., Izmaylov A. F., Scalmani G., Scuseria G. E., J. Chem. Phys., 2009, 131, 044108
[46] Becke A. D., J. Chem. Phys., 1997, 107, 8554
[47] Zhao Y., Truhlar D. G., J. Phys. Chem. A, 2004, 108, 6908
[48] Xu X., Goddard III W. A., Proc. Natl. Acad. Sci. USA, 2004, 101, 2673
[49] Zhao Y., Lynch B. J., Truhlar D. G., J. Phys. Chem. A, 2004, 108, 2715
[50] Boese A. D., Martin J. M. L., J. Chem. Phys., 2004, 121, 3405
[51] Zhao Y., Truhlar D. G., Theor. Chem. Acc., 2008, 120, 215
[52] Zhao Y., Truhlar D. G., J. Phys. Chem. A, 2006, 110, 5121
[53] Yanai T., Tew D. P., Handy N. C., Chem. Phys. Lett., 2004, 393, 51
[54] Chai J. D., Head-Gordon M., J. Chem. Phys., 2008, 128, 084106
[55] Chai J. D., Head-Gordon M., Phys. Chem. Chem. Phys., 2008, 10, 6615
[56] Ugarova N. N., J. Biolumin. Chemilumin., 1989, 4, 406
[57] Viviani V. R., Bechara E. J. H., Photochem. Photobiol., 1995, 62, 490

TD-DFT Accuracy in Determining Excited-state Structures and Fluorescence Spectra of Firefly Emitter

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