On the Configuration of the [NiH4] Complex in Cubic Mg2NiH4 Structure

Abstract

Abstract: The configuration of the [NiH₄] complex in cubic Mg₂NiH₄ structure has been investigated by using relativistic density-functional method The crystalline environment was simulated by a cut-off type Made1ung potential.Asquare planar configuration of NiH₄^2-and a tetrahedral configuration of Ni₄^4-Hare assumed, respectively in the calculations.For the square planar configuration, a good agreement of the calculated bond length and force constant with experimental ones was obtained.However, the calculation on the tetrahedral configuration yielded too short Ni-Hbond length and too large Ni-H₄^2-force constant.The comparison between the calculated results and experimenta1 ones gives a clear preference of the square NiH₄^4-configuration over the tetrahedral NiHconfiguration in the cubic Mg₂NiH₄ structure.

Key words: Configuration, Magnesium nickel hydride, Density-functional calculations, Crystal field

TrendMD:

LIAO Meng-Sheng, ZHANG Qian-Er. On the Configuration of the [NiH₄] Complex in Cubic Mg₂NiH₄ Structure[J]. Chem. J. Chinese Universities, 1997, 18(3): 429.

[1]	CHENG Xiao, K BORA Debajeet, GLANS Per⁃Anders, GUO Jinghua, LUO Yi. An In-depth Theoretical Study of Ligand Field and Charge Transfer Effects on Co²⁺_2pL_2，3-edges X-ray Absorption Spectra [J]. Chem. J. Chinese Universities, 2021, 42(7): 2197.
[2]	WANG Xuxin, ZHU Huajie. Discussion of the Key and Common Academic Questions in Absolute Configuration Determination of Chiral Compounds [J]. Chem. J. Chinese Universities, 2021, 42(6): 1685.
[3]	MA Haizhu,HAN Wentao,TAO Fei. Effect of Side Groups on Conformational Characteristics of Containing Phosphor, Fluoride, Oxygen and Silane Polymers^† [J]. Chem. J. Chinese Universities, 2018, 39(10): 2304.
[4]	ZHANG Bingyang, MA Yangyang, GUO Hua, ZHU Huajie, LI Wan. Absolute Configuration Determination of Two Drimane Sesquiterpenoids from the Endophytic Fungi Talaromyces Purpureogenus of Panax notoginseng^† [J]. Chem. J. Chinese Universities, 2017, 38(6): 1046.
[5]	WU Xiaojing, LIU Azuan. Studies of Raman Spectra and Theoretical Calculation of MnCl₂/DMSO Solution [J]. Chem. J. Chinese Universities, 2017, 38(12): 2220.
[6]	MA Yangyang, CAI Hui, DU Min, CAO Fei, ZHU Huajie. Fractionation of Azaphilones from Secondary Metabolites of Marine-Derived Fungus Penicillim pinophilum and Their Antibacterial Activity^† [J]. Chem. J. Chinese Universities, 2017, 38(11): 1963.
[7]	HU Dongbao, ZHOU Beidou. Absolute Configuration Determination for Natural Products(Ⅱ)^†-Absolute Configuration Determination for Alkaloids by Comparing Computed Optical Rotations, ¹³C NMR and ¹H NMR with the Experimental Results [J]. Chem. J. Chinese Universities, 2016, 37(11): 1993.
[8]	ZHU Huajie, LIU Li, YANG Qin. Vibrational Circular Dichroism in Study of Stereochemistry of Chiral β-Biscarboline with N—O Functional Group [J]. Chem. J. Chinese Universities, 2015, 36(8): 1559.
[9]	PAN Wei, MA Wenguang, YANG Xiaodong, ZHENG Junye, SONG Biqing, NIU Yongzhi, GU Ji, HU Dongbao, YANG Qin, ZHU Huajie. Transition State Investigation on Hydrosilylation of Ketoimines with Trichlorosilane Using Asymmetric-axle-supported Chiral N-O Amides^† [J]. Chem. J. Chinese Universities, 2015, 36(2): 325.
[10]	JIN Wei, YU Bingwen, ZHU Dan, YING Yangwei, YU Haixiang, JIN Qinhan. Development of a New Kilowatt Microwave Plasma Torch(kW-MPT) Excitation Source for Atomic Emission Spectrometry^† [J]. Chem. J. Chinese Universities, 2015, 36(11): 2157.
[11]	LIU Delong, ZHAO Qiao, LU Danfeng, QI Zhimei. Surface Enhanced Raman Scattering Effect of Au-Ag Alloy Films Based on Kretschmann Configuration^† [J]. Chem. J. Chinese Universities, 2014, 35(10): 2207.
[12]	SHEN Lan, ZHAO Sheng-Ding, ZHU Hua-Jie*. Absolute Configuration Determination for Natural Products(Ⅰ)——Absolute Configuration Determination for Ketone, Lactone and Alcohol by Comparing Computed Optical Rotations and 13C NMR with the Experimental Results [J]. Chem. J. Chinese Universities, 2011, 32(11): 2568.
[13]	GAI Zhi-Qiang, YU Jun-Hua, YAN Bing, YU Xin, LI Rui, PAN Shou-Fu, FENG We, .... Ab Initio Calculation of Transition Moment in Ar-S₂(B³Σ_u^-→X³Σ_g*^-) Complex [J]. Chem. J. Chinese Universities, 2010, 31(7): 1442.
[14]	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.
[15]	REN Jie, ZHU Hua-Jie*. Application of Computational Chemistry in Identification for Chiral Compounds [J]. Chem. J. Chinese Universities, 2009, 30(10): 1907.

On the Configuration of the [NiH₄] Complex in Cubic Mg₂NiH₄ Structure

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments