CNDO calculations on transition metal compounds VI: The electronic structures of NiCp2 and Ni2Cp3^+

Acta Chimica Sinica ›› 1987, Vol. 45 ›› Issue (3): 256-259. Previous Articles Next Articles

Original Articles

过渡金属化合物的CNDO计算VI: NiCp2和Ni2Cp3^+的电子结构

王志中;沈尔忠

吉林大学理论化学研究所

发布日期:1987-03-15

CNDO calculations on transition metal compounds VI: The electronic structures of NiCp2 and Ni2Cp3^+

WANG ZHIZHONG;SHEN ERZHONG

Published:1987-03-15

Abstract

The electronic structures of mono- and dinuclear metallocenes NiCp2 and Ni2Cp3+ have been calculated by means of CNDO method. The bonding in both the two compounds have been analyzed and discussed from the compns. of wave functions and d. contour maps and a comparison between NiCp2 and Ni2Cp3+ have been carried out. The characters of chem. bonds in both NiCp2 and Ni2Cp3+ have been indicated.

Key words: CYCLOPENTADIENE P, CNDO APPROXIMATION, ENERGY LEVELS, ELECTRONIC STRUCTURE, TRANSITION METAL COMPOUND, METALLOCENES, MOLECULAR ORBITAL THEORY, NICKEL COMPLEX, DINUCLEAR COMPLEX, SANDWICH COMPOUNDS

CLC Number:

Cite this article

WANG ZHIZHONG;SHEN ERZHONG. CNDO calculations on transition metal compounds VI: The electronic structures of NiCp2 and Ni2Cp3^+[J]. Acta Chimica Sinica, 1987, 45(3): 256-259.

Export EndNote|Reference Manager|ProCite|BibTeX|RefWorks

[1]	Kai Zhang, Xiaojun Wu. Room-Temperature Ferromagnetism in Two-Dimensional Janus Titanium Chalcogenides^★ [J]. Acta Chimica Sinica, 2023, 81(9): 1142-1147.
[2]	Xuefeng Liang, Jian Jing, Xin Feng, Yongze Zhao, Xinyuan Tang, Yan He, Lisheng Zhang, Huifang Li. Electronic Structure of Covalent Organic Frameworks COF66 and COF366: from Monomers to Two-Dimensional Framework [J]. Acta Chimica Sinica, 2023, 81(7): 717-724.
[3]	Zhengjia Zhao, Kang Liu, Yan Guo, Jipan Yu, Weiqun Shi. Research Progress of Transuranic Organometallic Chemistry [J]. Acta Chimica Sinica, 2023, 81(11): 1633-1641.
[4]	Bing Zheng, Zhe Wang, Jing He, Jiao Zhang, Wenbo Qi, Mengyuan Zhang, Haitao Yu. Structure and Work Function of Alkaline (Earth) Metal-Bilayer α-Borophene Nanocomposite: A Theoretical Study [J]. Acta Chimica Sinica, 2023, 81(10): 1357-1370.
[5]	Xue Gong, Xinguo Ma, Fengda Wan, Wangyang Duan, Xiaoling Yang, Jinrong Zhu. Study on the Electronic Structure and Optical Properties of Two-dimensional Monolayer MoSi₂X₄ (X=N, P, As) [J]. Acta Chimica Sinica, 2022, 80(4): 510-516.
[6]	Kang Liu, Bin Li, Jipan Yu, Weiqun Shi. Carbone Derivatives of Group 14: A Class of Important Reactive Intermediates [J]. Acta Chimica Sinica, 2022, 80(3): 373-385.
[7]	Deng Yingyi, Qian Yinyin, Xie Ying, Zhang Lei, Zheng Bing, Lou Yuanqing, Yu Haitao. Effect of Li Adsorption on Work Function Modulation of Bilayer α-Borophene: A Theoretical Study [J]. Acta Chimica Sinica, 2020, 78(4): 344-354.
[8]	Yang Zhice, Tian Jianan, Cai Hongxue, Li Li, Pan Qingjiang. Theoretical Probe for Tris(aryloxide)arene Complexed Low-valent Actinide Ions and Their Structural/Redox Properties [J]. Acta Chimica Sinica, 2020, 78(10): 1096-1101.
[9]	Chen Fangyuan, Qu Ning, Wu Qunyan, Zhang Hongxing, Shi Weiqun, Pan Qingjiang. Structures and Uranium-Uranium Multiple Bond of Binuclear Divalent Uranium Complex of Pyrrolic Schiff-base Macrocycle: a Relativistic DFT Probe [J]. Acta Chim. Sinica, 2017, 75(5): 457-463.
[10]	Li Lei, Jia Guixiao, Wang Xiaoxia, Wu Tongwei, Song Xiwen, An Shengli. [1+1] and [2+1] Additions on a (5,5) Single-Walled Carbon Nanotube with V₁~V₄ Vacancies Based on Defect Curvature: A First Principles Study [J]. Acta Chim. Sinica, 2017, 75(3): 284-292.
[11]	Wang Xiaoju, Dong Kui, Liu Qiang. Visible-Light-Driven Aromatization Hydrogen Evolution by Organic Dye and Ni Complex [J]. Acta Chim. Sinica, 2017, 75(1): 119-122.
[12]	Zhao Siwei, Zhong Yuxi, Guo Yuanru, Zhang Hongxing, Pan Qingjiang. A Relativistic DFT Study of Mixed Oxo-Imido Uranium Complexes of Polypyrrolic Macrocycle: Structure, Vibrational Spectrum and Oxo/Imido Exchange Reaction [J]. Acta Chim. Sinica, 2016, 74(8): 683-688.
[13]	Wu Qisheng, Wang Zilu, Wang Jinlan. Strain Engineered Modulation on Graphene Doped with Boron, Nitrogen, Aluminum, Silicon and Phosphorus [J]. Acta Chim. Sinica, 2014, 72(12): 1233-1237.
[14]	Sun Xiaoli, Li Jilai, Huang Xuri, Sun Chiachung. A Theoretical Study of the Reaction of Fe⁺ with CH₃X (X=Cl, Br, I) [J]. Acta Chimica Sinica, 2013, 71(05): 749-754.
[15]	Huang Xiao, Tan Ying, Xu Xuan, Xu Zhiguang. Theoretical Studies on Structures of Heterometal String Complexes [CuCuM(npa)₄Cl]⁺ (M=Pt, Pd, Ni) under the Electric Field [J]. Acta Chimica Sinica, 2012, 70(18): 1979-1986.

过渡金属化合物的CNDO计算VI: NiCp2和Ni2Cp3^+的电子结构

CNDO calculations on transition metal compounds VI: The electronic structures of NiCp2 and Ni2Cp3^+

PDF

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments