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胍基乙酸镍（II）配合物[Ni(GAA)(Ser)]的傅里叶变换红外振动光谱及密度泛函理论：B3LYP/6 - 31G结构与振动分析

FT-IR vibrational spectrum and DFT:B3LYP/6-31G structure and vibrational analysis of guanidinoaceticserinenickel(II) complex: [Ni(GAA)(Ser)].

作者信息

Ramos Joanna Maria, Versiane Otavio, Felcman Judith, Téllez Soto Claudio A

机构信息

Instituto de Química, Departamento de Química, UFF, Morro de Valonguinho s/n, Niterói, Centro CEP 24210-150, RJ, Brazil.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2007 Jul;67(3-4):1037-45. doi: 10.1016/j.saa.2006.07.058. Epub 2006 Sep 28.

DOI:10.1016/j.saa.2006.07.058
PMID:17204448
Abstract

Vibrational assignment and structural determination for the guanidinoaceticserinenickel(II) complex have been made through DFT:B3LYP/6-31G calculations. A full discussion of the framework vibrational modes was done using as criteria the geometry study of distorted structures generated for the vibrational modes. Incidentally, the normal co-ordinate treatments have been made in order to clarify the assignments for the Ni(N)(2)(O)(2) structural fragment. The calculated DFT spectra in the high and low energy regions agree well with the observed ones.

摘要

通过DFT:B3LYP/6 - 31G计算对胍基乙酸丝氨酸镍(II)配合物进行了振动归属和结构测定。使用为振动模式生成的扭曲结构的几何研究作为标准，对骨架振动模式进行了全面讨论。顺便说一下，为了阐明Ni(N)₂(O)₂结构片段的归属，进行了正规坐标处理。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。

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