Ramos Joanna Maria, Versiane Otavio, Felcman Judith, Téllez S Claudio A
Departamento de Química, Pontifícia Universidade Católica do Rio de Janeiro, Rua Marquês de São Vicente, 225-Gávea, Rio de Janeiro, Brazil.
Spectrochim Acta A Mol Biomol Spectrosc. 2009 Feb;72(1):182-9. doi: 10.1016/j.saa.2008.09.026. Epub 2008 Oct 17.
The glycinate-guanidoacetate nickel (II) complex was synthesized and obtained as a crystalline powder. The characterization of this complex was performed by means of the experimental methods: CHN-O elemental analysis, atomic absorption spectrometry, thermo-gravimetric analysis and infrared spectrum. Density functional theory calculations, DFT:B3LYP/6-31G and B3LYP/6-311G, were performed for the determination of geometrical structure and vibrational assignment for the glycinate-guanidoacetate nickel (II) complex. A full discussion of the framework vibrational modes was done using as criteria the study of the distorted geometric structures generated for each one of the vibrational modes in the low energy region. As results of this research we have obtained and characterized a novel complex, glycinate-guanidoacetate nickel (II), [Ni(Gly)(Gaa)], and we deduced the most probable structure using the experimental data of the infrared spectrum in conjunction with the theoretical DFT procedures. The calculated DFT spectra in the high and low energy regions agree well with the observed ones.
合成了甘氨酸 - 胍基乙酸镍（II）配合物，并将其制成结晶粉末。通过CHN - O元素分析、原子吸收光谱法、热重分析和红外光谱等实验方法对该配合物进行了表征。采用密度泛函理论计算（DFT：B3LYP/6 - 31G和B3LYP/6 - 311G）来确定甘氨酸 - 胍基乙酸镍（II）配合物的几何结构和振动归属。利用低能量区域中每个振动模式产生的扭曲几何结构的研究作为标准，对骨架振动模式进行了全面讨论。作为本研究的结果，我们获得并表征了一种新型配合物甘氨酸 - 胍基乙酸镍（II），[Ni(Gly)(Gaa)]，并结合红外光谱的实验数据和理论DFT程序推断出了最可能的结构。在高能量和低能量区域计算得到的DFT光谱与观测光谱吻合良好。
