| Publication Type |
Journal Article |
| Title |
Theoretical and experimental investigation of complex structures citrate of zinc (II) |
| 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 |
INORGANICA CHIMICA ACTA |
| Year |
2015 |
| Month |
January |
| Volume |
425 |
| Number |
|
| Pages |
164-168 |
| Abstract |
The combined use of ESI-MS and theoretical calculations for the determination of zinc: citrate 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 thermodynamic stability (Delta H-(aq.)(0)) of the complexes optimized at the B3LYP/LANL2DZlevel was more exoenergetic than for the complexes found by the PM6 semi-empirical method. (C) 2014 Elsevier B.V. All rights reserved. |
| DOI |
http://dx.doi.org/10.1016/j.ica.2014.10.025 |
| ISBN |
|
| Publisher |
ELSEVIER SCIENCE SA |
| Book Title |
|
| ISSN |
0020-1693 |
| EISSN |
1873-3255 |
| Conference Name |
|
| Bibtex ID |
ISI:000345755700022 |
| Observations |
|
