Theoretical Comparison for the Excited States of Chlorophyll-a by Quantum-chemical Calculations

Chem. J. Chinese Universities ›› 2011, Vol. 32 ›› Issue (5): 1129.

• Preface • Previous Articles Next Articles

Theoretical Comparison for the Excited States of Chlorophyll-a by Quantum-chemical Calculations

YANG Jia-Yu, YIN Shi-Wei*, YANG Yong-Mei, LI Lan-Lan

Key Laboratory for Marcromolecular Science of Shaanxi Province, School of Chemistry and Materials Science, Shaanxi Normal University, Xi′an 710062, Chin

Received:2010-10-25 Revised:2011-01-08 Online:2011-05-10 Published:2011-04-11
Contact: YIN Shi-Wei E-mail:yin_sw@snnu.edu.cn
Supported by:
国家自然科学基金(批准号： 20833004)资助.

Abstract

Abstract: The four lowest excited states of chlorophyll-a are calculated by SAC-CI (symmetry adapted cluster coupled configuration interaction), ZINDO (Zerner’s intermediate neglect of differential overlap) and various time-dependant DFT methods. The influences of the side group and nstate on the excite state of Chl-a are discussed. The orientation of three-dimensional transition dipole moment of the Qy band is assigned by different method, these means that is not exactly towards the y direction as Renger’s DFT calculation mentioned. Among of different DFT methods, CAM-B3lyp is the best method to describe the four lowest excited states of Chl-a.

Key words: TD-DFT, orientation of Qy transition dipole moment, Chlorophyll-a

CLC Number:

O641-3

TrendMD:

YANG Jia-Yu, YIN Shi-Wei*, YANG Yong-Mei, LI Lan-Lan. Theoretical Comparison for the Excited States of Chlorophyll-a by Quantum-chemical Calculations[J]. Chem. J. Chinese Universities, 2011, 32(5): 1129.

[1]	GONG Jian, CAO Hongyu, LI Shenmin, TANG Qian, YANG Yanjie, ZHENG Xuefang. Theoritical Studies on the Structure and Absorption Spectra of Neo-Confused Metal Porphyrin^† [J]. Chem. J. Chinese Universities, 2014, 35(6): 1267.
[2]	ZHANG Ji, LI Hai-Bin, WU Yong, GENG Yun, DUAN Yu-Ai, LIAO Yi, SU Zhong-Min. TD-DFT Studies on Phenothiazine-based Dyes with Different Donor in Dye-sensitized Solar Cells [J]. Chem. J. Chinese Universities, 2011, 32(6): 1343.
[3]	WANG Qi, CHENG Xian, HE Rui, WANG Dong-Ni, LU Chang-Sheng*, MENG Qing-Jin. Different Assemblies of Monotonous Maleonitriledithiolate\\|modified β-Cyclodextrins in Solution [J]. Chem. J. Chinese Universities, 2011, 32(3): 700.
[4]	WU Qing-Xiu, SHI Li-Li, ZHAO Shan-Shan,WU Shui-Xing, LIAO Yi*, SU Zhong-Min. Theoretical Studies on Photophysical Properties of the 2-Phenylpyridine Iridium(Ⅲ) Complex and Its Derivatives [J]. Chem. J. Chinese Universities, 2010, 31(4): 777.
[5]	WANG Hui-Ping, BAI Fu-Quan, ZHENG Qing-Chuan, ZHAO Zeng-Xia, ZHANG Hong-Xing*. Theoretical Investigation on the Changes of Structures and Properties Caused by the Different Link Form in Bicarbazoles [J]. Chem. J. Chinese Universities, 2009, 30(12): 2434.
[6]	WEI Zi-Zhang, WANG Gui-Chang, BU Xian-He*. Theoretical Studies on Electronic Structures and Spectroscopic Properties of Cyclometalated Iridium(Ⅲ) Complexes [J]. Chem. J. Chinese Universities, 2008, 29(12): 2393.
[7]	ZHAO Shu-Kui¹, SUN Xiu-Yun¹, FANG Liang², ZHU Yu-Lan³. Theoretical Studies on Electronic Structures and Third-order Nonlinear Optical Properties of Di-metallocene Complexes Zn₂(η⁵-E₅)₂(E=N, P, As, Sb) [J]. Chem. J. Chinese Universities, 2007, 28(9): 1731.
[8]	LI Hui-Xue¹*, XIAO Tai². Study on Electronic Structures and Spectra Properties of 3-Phenly-6-aryl-1,2,4-triazolo [3,4-b]-1,3,4-thiadiazole with Time-dependent Density Functional Theory [J]. Chem. J. Chinese Universities, 2007, 28(4): 747.
[9]	ZHANG Yu-Hua¹, XIA Bao-Hui², ZHANG Hong-Xing¹*. Theoretical Studies on Electron Structures and Spectroscopic Properties of Complex [OsN(mnt)₂]^- [J]. Chem. J. Chinese Universities, 2007, 28(4): 764.
[10]	LI Ming-Xia^1,2, ZHOU Xin¹, PAN Qing-Jiang², ZHANG Hong-Xing¹*, FU Hong-Gang², SUN Chia-Chung¹. Theoretical Studies on Electronic Structures and Spectroscopic Properties of [Ru(Htcterpy)X₃]^3-[X=NCS, CN, Cl] [J]. Chem. J. Chinese Universities, 2007, 28(12): 2377.
[11]	WU Yin^1,2, WANG Jin-Feng², TENG Yun-Lei², MENG Xiang-Ying^1,2, BAO Yong-Li^1,2, BO Hua-Ben², LI Yu-Xin¹. TD-DFT Studies on Electronic Structures and Spectrum Properties for Tectorigenin and Tectoridin [J]. Chem. J. Chinese Universities, 2006, 27(11): 2164.
[12]	TAN Ke, TENG Yun-Lei, KAN Yu-He, YANG Shuang-Yang. DFT Study on Electronic Spectrum Property for B(C₂H₅)₂q and Its Derivatives [J]. Chem. J. Chinese Universities, 2005, 26(7): 1284.
[13]	QIN Chun-Sheng, YANG Guo-Chun, SU Zhong-Min, ZHU Yu-Lan, ZHOU Zi-Yan. TDDFT-SOS Theoretical Studies on Nonlinear Optical Properties of Furan Homologues C₄H₄X(X=O, S, Se, Te) [J]. Chem. J. Chinese Universities, 2005, 26(2): 290.
[14]	TAN Ke, TENG Yun-Lei, KAN Yu-He, YANG Shuang-Yang, SHI Li-Li . TD-DFT Theortical Studies on Electronic Structures and Spectrum Properties for BPh₂(mqp) [J]. Chem. J. Chinese Universities, 2005, 26(1): 84.
[15]	LIAO Yi, SU Zhong-Min, CHEN Ya-Guang, KAN Yu-He, DUAN Hong-Xia, QIU Yong-Qing, WANG Rong-Shun . TD-DFT Study on Electronic Spectrum Property for Bis(8-hydroxyquinoline) Beryllium and Its Derivatives [J]. Chem. J. Chinese Universities, 2003, 24(3): 477.

Theoretical Comparison for the Excited States of Chlorophyll-a by Quantum-chemical Calculations

PDF (PC)

Knowledge

Cited

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments