| Publication Type |
Journal Article |
| Title |
Theoretical spectroscopic studies and identification of metal-citrate (Cd and Pb) complexes by ESI-MS in aqueous solution |
| Authors |
Alexandre C. Bertoli Ruy Carvalho Matheus P. Freitas Teodorico C. Ramalho Daiana T. Mancini M. Conceição Oliveira Amarilis de Varennes Ana Dias |
| Groups |
BIOMOL |
| Journal |
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY |
| Year |
2015 |
| Month |
February |
| Volume |
137 |
| Number |
|
| Pages |
271-280 |
| Abstract |
The combined use of ESI-MS, FTIR-ATR and theoretical calculations for the determination of metal-citrate (metal = Cd and Pb) structures are reported. Mass spectrometry allowed to determine the stoichiometry 1:1 and 2:1 of the complexes, corroborating the theoretical calculations. The species found in the ratio 2:1 had their molecular structures readjusted, since the deprotonation of citric acid differed from what was simulated. The calculations of thermodynamic stability (Aleq.)) for the complexes obtained by B3LYP/ LANL2DZ were more exoenergetic than those found by PM6. However, for both methods, the stability of the complexes follows a trend, that is, the lowest-energy isomers in PM6 are also the most stable in B3LYP/LANL2DZ. The infrared analysis suggested that carboxyl groups are complexation sites and hydrogen bonds can help in the stability of the complexes. The vibrational frequencies in B3LYP/LANL2DZ had a good correlation with the experimental infrared results. (c) 2014 Elsevier B.V. All rights reserved. |
| DOI |
http://dx.doi.org/10.1016/j.saa.2014.08.053 |
| ISBN |
|
| Publisher |
PERGAMON-ELSEVIER SCIENCE LTD |
| Book Title |
|
| ISSN |
1386-1425 |
| EISSN |
|
| Conference Name |
|
| Bibtex ID |
ISI:000347269900037 |
| Observations |
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