An integrated experimental and theoretical investigation of the vibrational modes and molecular structure of a new Cu(II)–phosphocreatine complex

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• 作者：Bá ; rbara L. Almeida ; Joanna M. Ramos ; Otá ; vio Versiani ; Marta Sousa ; Claudio Alberto Té ; llez Soto ; Ana Lú ; cia Ramalho Mercê ; Antô ; nio Sá ; lvio Mangrich ; Judith Felcman
• 关键词：Phosphocreatine ; Copper(II) ; Phosphocreatine– ; Cu(II) complex ; Theoretical calculations
• 刊名：Polyhedron
• 出版年：2008
• 出版时间：12 December 2008
• 年：2008
• 卷：27
• 期：18
• 页码：3662-3668
• 全文大小：323 K

文摘

A new complex of Cu(II) of stoichiometry [Cu(PCr)(H₂O)] was prepared from aqueous solution at pH 6. Its synthesis, characterization, thermogravimetric, vibrational spectroscopy, and electron paramagnetic resonance analyses were described and suggest that phosphocreatine (PCr) in solid state is acting as a tridentate ligand (the nitrogen atom of the guanidine group and the oxygen atoms of the phosphate group and the carboxylate group being the donor atoms). The fourth position is occupied by a water molecule. These results were confirmed through computational calculations (DFT/B3LYP:6-311G theoretical procedure). The tetra coordination of Cu(II) arranged in a quadratic planar geometry was found to be more stable in the DFT calculations. The calculated vibrational spectrum agrees well with the FT-IR experimental spectrum.