RT Journal Article
T1 Anion–Cation Recognition Pattern, Thermal Stability and DFT-Calculations in the Crystal Structure of H2dap[Cd(HEDTA)(H2O)] Salt (H2dap = H2(N3,N7)-2,6-Diaminopurinium Cation)
A1 Belmont Sánchez, Jeannette Carolina
A1 Ruiz González, Noelia
A1 Frontera, Antonio
A1 Matilla Hernández, Antonio
A1 Castiñeiras Campos, Alfonso
A1 Niclós Gutiérrez, Juan
K1 EDTA
K1 2,6-diaminopurine
K1 Cadmium
K1 Co-crystal
K1 H-bonding
K1 π–π stacking
AB The proton transfer between equimolar amounts of [Cd(H2EDTA)(H2O)] and 2,6-diaminopurine (Hdap) yielded crystals of the out-of-sphere metal complex H2(N3,N7)dap[Cd(HEDTA)(H2O)]·H2O (1) that was studied by single-crystal X-ray diffraction, thermogravimetry, FT-IR spectroscopy, density functional theory (DFT) and quantum theory of “atoms-in-molecules” (QTAIM) methods. The crystal was mainly dominated by H-bonds, favored by the observed tautomer of the 2,6-diaminopurinium(1+) cation. Each chelate anion was H-bonded to three neighboring cations; two of them were also connected by a symmetry-related anti-parallel π,π-staking interaction. Our results are in clear contrast with that previously reported for H2(N1,N9)ade [Cu(HEDTA)(H2O)]·2H2O (EGOWIG in Cambridge Structural Database (CSD), Hade = adenine), in which H-bonds and π,π-stacking played relevant roles in the anion–cation interaction and the recognition between two pairs of ions, respectively. Factors contributing in such remarkable differences are discussed on the basis of the additional presence of the exocyclic 2-amino group in 2,6-diaminopurinium(1+) ion
PB MDPI
YR 2020
FD 2020
LK http://hdl.handle.net/10347/23501
UL http://hdl.handle.net/10347/23501
LA eng
NO Belmont-Sánchez, J.C.; Ruiz-González, N.; Frontera, A.; Matilla-Hernández, A.; Castiñeiras, A.; Niclós-Gutiérrez, J. Anion–Cation Recognition Pattern, Thermal Stability and DFT-Calculations in the Crystal Structure of H2dap[Cd(HEDTA)(H2O)] Salt (H2dap = H2(N3,N7)-2,6-Diaminopurinium Cation). Crystals 2020, 10, 304
NO This research was funded by the Excellence Network ‘Metal Ions in Biological Systems’ MetalBio CTQ2017-90802-REDT, the Research group FQM-283 (Junta de Andalucía) and MICIU/AEI of Spain (project CTQ2017-85821-R FEDER funds)
DS Minerva
RD 30 abr 2026