Studies on Electronic Structures and Spectra of Ni Tetraphenylporphyrin

Chem. J. Chinese Universities ›› 1991, Vol. 12 ›› Issue (3): 365.

• Articles • Previous Articles Next Articles

Studies on Electronic Structures and Spectra of Ni Tetraphenylporphyrin

Wang Zhi-zhong, Li Jun, Feng Ji-kang

Institute of Theoretical Chem. and Dept. of Chem., Jilin University, Changchun, 130023

Received:1989-06-19 Online:1991-03-24 Published:1991-03-24

Abstract

Abstract: We have calculated the electronic structures and spectra of Ni tetraphenylporphyrin using an INDO/CImethod. The MOenergy levels show that for both plane and perpendicular configurations and there exists a large energy gap between the n orbitals of HOMO (a_1w, andα_2w.) and the next higher occupied level. The calculations on the spectra of lower energy transitions indicate that the calculated values of the lowest Qand Bbands are in good agreement with the experimental date and those of higher Land Nbands are larger than the experimental date. At the same time, the calculated (nπ^*) band appears in the range of 37000 cm^-1.

Key words: NiTPP, Electronic structures and spectra, INDO/CI

TrendMD:

Wang Zhi-zhong, Li Jun, Feng Ji-kang . Studies on Electronic Structures and Spectra of Ni Tetraphenylporphyrin[J]. Chem. J. Chinese Universities, 1991, 12(3): 365.

[1]	YANG Yan-Jie, SU Zhong-Min . Theoretical Study on Electronic Spetra and Nonlinear Optical Properties of Subphthalocyanines Substituted by NO₂ Groups [J]. Chem. J. Chinese Universities, 2005, 26(3): 467.
[2]	LIU Xiao-Juan, FENG Ji-Kang, REN Ai-Min, SUN Jia-Zhong . Theoretical Study on the Organic NLO Chromophores^-1,3-dithiol-2-ylidene Moiety as the Electron-donating Part [J]. Chem. J. Chinese Universities, 2003, 24(3): 488.
[3]	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.
[4]	SUN Shi-Ling, SU Zhong-Min, KAN Yu-He, CHEN Li-Hua, ZHU Yu-Lian, REN Ai-Min, FENG Ji-Kang. The Theory Study of Molecule Design, Electronic Spectrum and Nonlinear Optical Property about Benzenespiro-conjugated Molecules Inserted by 1,3-Squaric Acid [J]. Chem. J. Chinese Universities, 2002, 23(1): 105.
[5]	CHEN Zhong-Fang, PAN Yin-Ming, MA Ke-Qin, LI Fang-Xing, WANG Hai-Xiang, ZHAO Xue-Zhuang, Tang Ao-Qing, Feng Ji-Kang. Synthesis of C₆₀-Lucine Derivative C₆₆NH₁₃ and Its Theoretical Studies [J]. Chem. J. Chinese Universities, 1998, 19(10): 1623.
[6]	LI Zhi-Ru, WEI Jia-You, ZHANG Xin-Tong, FENG Ji-Kang. A Theoretical Prediction of Electronic Structures and Spectra of B₃₂and Its Endohedral Complexes [J]. Chem. J. Chinese Universities, 1995, 16(2): 256.
[7]	WANG Xiao-Peng, LI Zhi-Ru, SUN Jia-Zhong. A Series of CI Calculations of Binuclear Iron Clusters [J]. Chem. J. Chinese Universities, 1994, 15(7): 1059.
[8]	ZHENG Zhi-Ren, LI Zhi-Ru, LI Qian-Shu, LI Jun, FENG Ji-Kang . A Study of Spectra of Mo₂I₄(NCR)₄ with Metal-Metal Multiple Bonds [J]. Chem. J. Chinese Universities, 1992, 13(8): 1095.
[9]	TENG Qi-wen, FENG Ji-kang, XU Wen-guo, LI Zhi-ru . Quantum Chemical Study of Excited State Double Proton Transfer of the 7-Azaindole Dimer [J]. Chem. J. Chinese Universities, 1992, 13(4): 498.
[10]	YANG Ming, WANG Zhi-Zhong, YANG Zhong-Zhi. Studies on Electronic Structures and Spectra of Heteroatom-Substituted Porphyrins [J]. Chem. J. Chinese Universities, 1992, 13(11): 1452.
[11]	Li Zhi-ru, Wang Hai-tao, Li Qian-shu, Li Jun, Feng Ji-kang, Zheng Zhi-ren . The Electronic Spectra of [M₂(η⁵-C₅H₅)₂(CO)₄] with Weak Metal-Metal Bond and M(η⁵-C₅H₅)(CO)₂Cl(M=Fe,Ru) [J]. Chem. J. Chinese Universities, 1991, 12(12): 1640.

Studies on Electronic Structures and Spectra of Ni Tetraphenylporphyrin

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 11

Recommended Articles

Metrics

Comments