FT-IR vibrational spectrum and DFT:B3LYP/6-31G structure and vibrational analysis of guanidinoaceticserinenickel(II) complex: [Ni(GAA)(Ser)]
| Autor: | Claudio A. Téllez Soto, Otavio Versiane, Joanna Maria Ramos, Judith Felcman |
|---|---|
| Rok vydání: | 2007 |
| Předmět: |
Nitrogen
Chemistry Structure (category theory) Vibrational spectrum Guanidines Carbon Atomic and Molecular Physics and Optics Hot band Spectral line Analytical Chemistry Oxygen Low energy Models Chemical Nickel Computational chemistry Molecular vibration Spectroscopy Fourier Transform Infrared Serine Physical chemistry Fourier transform infrared spectroscopy Instrumentation Spectroscopy Acetic Acid Electron Probe Microanalysis Hydrogen |
| Zdroj: | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 67:1037-1045 |
| ISSN: | 1386-1425 |
| DOI: | 10.1016/j.saa.2006.07.058 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect