Theoretical Studies of Structures, Electronic Spectra and Nonlinear Second-order Optical Properties of Dicyano[60]fullerene Derivatives

Chem. J. Chinese Universities ›› 1999, Vol. 20 ›› Issue (10): 1609.

• Articles • Previous Articles Next Articles

Theoretical Studies of Structures, Electronic Spectra and Nonlinear Second-order Optical Properties of Dicyano[60]fullerene Derivatives

REN Ai-Min¹, FENG Ji-Kang¹, LIU Wen-Ge², SUN Xiu-Yun¹, FU Wei¹, JIN Hong-Wei¹

1. Institute of Theoretical Chemistry, The National Key Laboratory of Theoretical and Computational Chemistry, Key Laboratory for Supramolecular Structure and Spectroscopy, Jilin University Changchun 130023, China;
2. Fuxin Industry College, Fuxin 123000, China

Received:1998-12-01 Online:1999-10-24 Published:1999-10-24

Abstract

Abstract: The electronic structures of ground state and electronic spectra of C₆₀C(C≡N)₂and C₆₀(C≡N)₂were calculated with INDO/2 and INDO/SCI methods. The obtained results are consistent with that of experiment in general. The nonlinear second-order optical susceptibilities β_ijkand β_μ calculations have been performed with ZINDO-SOS method on the basis of correct electronic spectra. Analysis and discussion for the obtained results have been made. The conclusion is that the both molecules C₆₀(C≡N)₂and C₆₀C(C≡N)₂have a big β value, but C₆₀C(C≡N)₂might be expected to be one kind of nonlinear optical materials.

Key words: ZINDO, Electronic spectra, Nonlinear optical susceptibilities

CLC Number:

O641

TrendMD:

REN Ai-Min, FENG Ji-Kang, LIU Wen-Ge, SUN Xiu-Yun, FU Wei, JIN Hong-Wei . Theoretical Studies of Structures, Electronic Spectra and Nonlinear Second-order Optical Properties of Dicyano[60]fullerene Derivatives[J]. Chem. J. Chinese Universities, 1999, 20(10): 1609.

[1]	Yingying ZHANG,Yiwen HUANG,Bing ZHAO,Liyan WANG,Bo SONG. Synthesis of a Colorimetric Fluorescent Probe of Cr ³⁺ and Its Application in Cell Imaging ^† [J]. Chem. J. Chinese Universities, 2019, 40(12): 2486.
[2]	YANG Zhao-Di, FENG Ji-Kang*, REN Ai-Min. Theoretical Study of One- and Two-photon Absorption Properties for Two Series of Star-burst-typed Pseudo Octupolar Molecules [J]. Chem. J. Chinese Universities, 2009, 30(7): 1417.
[3]	LIU Xiao-Dong^1,2, FENG Ji-Kang^1,2*, REN Ai-Min¹, YANG Bing³, XU Hai³. Theoretical Investigation for the Electronic Structure and Electronic Spectrum of F-substituted Pt(Ⅱ) Complexes [J]. Chem. J. Chinese Universities, 2008, 29(3): 600.
[4]	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.
[5]	LIU Xiao-Dong^1,2, REN Ai-Min¹, FENG Ji-Kang^1,2, YANG Li¹, XU Hai^2,3, SHI Min-Min⁴, SUN Chia-Chung¹. Quantum Chemical Investigation for Electronic Structure and Spectrum of F-substituted Alq₃ Derivatives: An Approach to Blue Luminescence of Alq₃ Derivatives [J]. Chem. J. Chinese Universities, 2006, 27(11): 2156.
[6]	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.
[7]	LIU Yong-Zhou, WANG Hai-Chuan, PENG Zheng-He, ZHAN Hui, ZHOU Yun-Hong. Synthesis, Characterization and Electrochemistry Behavior of a Lower-symmetrical Alkylthioporphyrazine [J]. Chem. J. Chinese Universities, 2004, 25(4): 598.
[8]	PENG Zheng-He, CAI Ping, FANG Chen-Jie, GUO Wen-Yong, DENG Ke-Jian, ZHOU Yun-Hong. Spectroscopic and Theoretical Studies on Nickel (Ⅱ) Complex of Maleinitriledithiolate and 4,4'-Dimethyl-2,2'-bipyridine [J]. Chem. J. Chinese Universities, 2003, 24(5): 765.
[9]	ZHANG Suo-Qin, FENG Ji-Kang, REN Ai-Min, LI Yao-Xian. A ZINDO-SOS Study on Nonlinear Second-order Optical Properties of 2-Phenylbenzothiazole and It′s Derivatives [J]. Chem. J. Chinese Universities, 2002, 23(9): 1772.
[10]	TENG Qi-Wen , WU Shi, CHEN Su-Qing, ZHANG Yan-Dong, ZHENG Xiao-Ming . Molecular Recognition and "on-off" Switching of Cyclo-bis(paraquat-p-phenylene) to Neutral Guests [J]. Chem. J. Chinese Universities, 2002, 23(7): 1331.
[11]	KAN Yu-He, SU Zhong-Min, SUN Shi-Ling, YANG Yan-Jie, ZHU Yu-Lan, REN Ai-Min, FENG Ji-Kang . Studies on Electronic Spectra and Second-order Nonlinear Optical Property of Substituted fulleropyrrolidine Derivatives [J]. Chem. J. Chinese Universities, 2002, 23(3): 444.
[12]	ZHANG Suo-Qin, FENG Ji-Kang, REN Ai-Min, LI Yao-Xian . Relationship Between the Molecular Structure of 2,2′-Spirobiindan-1,1′,3,3′-tetraone and It′s Derivatives and Their Nonlinear Second-order Optical Properties [J]. Chem. J. Chinese Universities, 2002, 23(10): 1965.
[13]	WU Shi, TENG Qi-Wen . Studies on Electronic Structures and Spectra of C₇₅N⁺ [J]. Chem. J. Chinese Universities, 2002, 23(1): 132.
[14]	REN Ai-Min, FENG Ji-Kang, ZHAO Xian, LIU Chun-Ling, SU Zhong-Min . Studies on the Two Photon Absorption Cross-sections of trans-Stilbene Derivatives [J]. Chem. J. Chinese Universities, 2001, 22(7): 1197.
[15]	ZHANG Suo-Qin, FENG Ji-Kang, REN Ai-Min, FU Wei-LI, Yao-Xian . Theoretical Study on the Structure and Spectra of C₆₀-TTF Cyclohexene-fused Dyads [J]. Chem. J. Chinese Universities, 2001, 22(6): 987.

Theoretical Studies of Structures, Electronic Spectra and Nonlinear Second-order Optical Properties of Dicyano[60]fullerene Derivatives

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments