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Determination of the local molecular structure of metal perchlorate complex from the electron paramagnetic resonance spectra for a substitution of Mn 2+ ion: a complete energy matrices study
Author(s) -
YaRu Zhao,
MingLiang Gao,
YanFang Li,
Cheng Lu,
XiaoYu Kuang
Publication year - 2009
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200844386
Subject(s) - electron paramagnetic resonance , chemistry , ion , zero field splitting , crystallography , ligand field theory , perchlorate , resonance (particle physics) , ligand (biochemistry) , spectral line , electron , atomic physics , nuclear magnetic resonance , physics , biochemistry , receptor , organic chemistry , quantum mechanics , astronomy , spin polarization
A simple theoretical method is introduced for studying the local molecular structure of the (MnO 6 ) 10– coordination complex. By diagonalizing the complete energy matrices of the electron–electron repulsion, the ligand field and the spin–orbit coupling for a d 5 configuration ion in a trigonal ligand field, the local distortion structure of the (MnO 6 ) 10– coordination complex for Mn 2+ ions in A–PCC:Mn 2+ (PCC = {[(CH 3 ) 2 N] 2 OPOPO[N(CH 3 ) 2 ] 2 }(ClO 4 ) 2 , A = Mg, Zn) complex systems is investigated. Both the second‐order zero‐field splitting parameter b 2 0 and the fourth‐order zero‐field splitting parameter b 4 0 are taken simultaneously in the structural investigation. From electron paramagnetic resonance (EPR) calculations, the local structure parameters R = 2.18 Å, θ = 56.38° for Mn 2+ ions in Mg–PCC:Mn 2+ and R = 2.20 Å, θ = 56.52° for Mn 2+ ions in Zn–PCC:Mn 2+ complex systems are determined, respectively. It is found that the theoretical calculation results of the EPR spectra for Mn 2+ ions in A–PCC:Mn 2+ complex systems are in good agreement with the experimental values. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)