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

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 67; no. 3; pp. 1037 - 1045
• Main Authors: Ramos, Joanna Maria, Versiane, Otavio, Felcman, Judith, Soto, Claudio A. Téllez
• Format: Journal Article
• Language: English
• Published: England Elsevier B.V 01-07-2007
• Subjects: Acetic Acid - chemistry; Acetic Acid - metabolism; Carbon - chemistry; DFT:B3LYP/6-31G; Electron Probe Microanalysis; Guanidines - chemistry; Guanidines - metabolism; Guanidinoaceticserinenickel(II) complex; Hydrogen - chemistry; Models, Chemical; Nickel - chemistry; Nickel - metabolism; Nitrogen - chemistry; Oxygen - chemistry; Serine - chemistry; Serine - metabolism; Spectroscopy, Fourier Transform Infrared; Structure and vibrational spectra; Guanidinoaceticserinenickel(II) complex; Structure and vibrational spectra; DFT:B3LYP/6-31G
• ISSN: 1386-1425
• DOI: 10.1016/j.saa.2006.07.058

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.