The molecular structure and vibrational spectra of corrolazine metal complexes (CzM) by density functional theory

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Hongming WangKeli Han

Abstract

The ground-state geometries, electronic structures and vibrational frequencies of metal corrolazine complexes, CzM (M=Mn, Co, Ni and Fe) have been studied using B3LYP/6-311 g(d) method. The molecular geometries are sensitive to the species of the metal, and the bond length of the MN is increase with the metal atom radii. The ground-state electronic structures indicate that there are strong interactions between dx2-y2 of the metal fragments and the corrolazine fragments. The calculations also indicate that the CzNi is the stabilest among the four metal corrolazine complexes. Vibrational frequencies of these metal corrolazine complexes were also calculated and were assigned to the local coordinates of the corrolazine ring, which reveals the some common feature of the molecular vibrations of the metal corrolazine complexes as four-coordination metallocorrolazines.

References

Mar 15, 1967·Journal of the American Chemical Society·L J Boucher, J J Katz
Feb 26, 2004·Journal of the American Chemical Society·Bobby RamdhanieDavid P Goldberg
Jul 27, 2005·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Xianxi ZhangJianzhuang Jiang

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Citations

Aug 30, 2008·Dalton Transactions : an International Journal of Inorganic Chemistry·Takamitsu Fukuda, Nagao Kobayashi
Dec 24, 2010·Chemical Reviews·John Mack, Nagao Kobayashi

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