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Local Molecular Structure of (MnO6)10- coordination complex for Mn2+ ions in A{[(CH3)2N]2OPOPO[N(CH3)2]2}(ClO4)2:Mn2+ (A=Mg, Zn): a Complete Energy Matrices Study
Lu Cheng 1,Kuang Xiao-Yu 1 * #,Zhou Kuang-Wei 2 #
1.Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
2.Department of Physics, Sichuan University, Chengdu 610065, China
*Correspondence author
#Submitted by
Subject:
Funding: 教育部博士点基金,国家自然科学基金（No.No.20050610011,No.10774103）
Opened online:18 July 2008
Accepted by: none
Citation: Lu Cheng,Kuang Xiao-Yu,Zhou Kuang-Wei.Local Molecular Structure of (MnO6)10- coordination complex for Mn2+ ions in A{[(CH3)2N]2OPOPO[N(CH3)2]2}(ClO4)2:Mn2+ (A=Mg, Zn): a Complete Energy Matrices Study[OL]. [18 July 2008] http://en.paper.edu.cn/en_releasepaper/content/22948
 
 
A simple theoretical method is introduced for studying the local molecular structure of (MnO6)10- coordination complex. By diagonalizing the complete energy matrices of the electron-electron repulsion, the ligand field and the spin-orbit coupling for d5 configuration ion in a trigonal ligand field, the local distortion structure of (MnO6)10- coordination complex for Mn2+ ions in A{[(CH3)2N]2OPOPO[N(CH3)2]2}(ClO4)2: Mn2+ (A=Mg, Zn) complex systems are investigated. Both the second-order zero-field splitting parameter b20 and the fourth-order zero-field splitting parameter b40 are taken simultaneously in the structural investigation. From the EPR calculations, the local structure parameters R=2.180Å, θ=56.384° for Mn2+ ions in Mg{[(CH3)2N]2OPOPO[N(CH3)2]2}(ClO4)2:Mn2+ and R=2.199Å, θ=56.520° for Mn2+ ions in Zn{[(CH3)2N]2OPOPO[N(CH3)2]2}(ClO4)2:Mn2+ complex systems are determined, respectively. It is found that the theoretical calculation results of the EPR spectra for Mn2+ ions in A{[(CH3)2N]2OPOPO[N(CH3)2]2}(ClO4)2:Mn2+ (A=Mg, Zn) complex systems are in good agreement with the experimental values.
Keywords:Ligand field; EPR; Complete energy matrix; Local distortion structure
 
 
 

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