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N. LEOPOLD1, V. CHIŞ1, I.B. COZAR1, L. SZABÓ1, A. PÎRNĂU1, O. COZAR1,*
Raman spectra of 5,5′-nitrilodibarbituric acid (Murexide) and 4-(2-pyridylazo) resorcinol (PAR) metal chelating molecules, were recorded in solid state. Complete assignments of experimental spectra were made by using the B3LYP/6-31G(d) theoretical results. The calculated molecular electrostatic potential of the two compounds shows that for Murexide, the most negative regions are associated with the six oxygen atoms, while for PAR it is associated with the two oxygen and the three nitrogen atoms. Raman and SERS analysis, coupled with DFT results show that Murexide is adsorbed to the silver surface through the N7 atom, while the adsorption of PAR is realized through the N4 atom. Differentiation between PAR- Zn(II), Cu(II) and Fe(III) complexes is shown by the SERS spectral features of each PAR-metal complex, whereas a selective behavior of the silver particles for the Murexide-Zn(II) complex was observed.
Metal chelating agent, Raman spectra, SERS, DFT.
N. LEOPOLD, V. CHIŞ, I.B. COZAR, L. SZABÓ, A. PÎRNĂU, O. COZAR, Raman, SERS and DFT investigations of two metalchelating compounds, Optoelectronics and Advanced Materials - Rapid Communications, 2, 5, May 2008, pp.278-283 (2008).
Submitted at: March 22, 2008
Accepted at: May 8, 2008
Optoelectronics and Advanced Materials - Rapid Communications
(2023): 0.5 - 2023 Journal Citation Reports (Clarivate Analytics, 2024)
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