Elusive Coordination of the Ag+ Ion in Aqueous Solution: Evidence for a Linear StructureClick to copy article linkArticle link copied!
- Matteo BusatoMatteo BusatoDipartimento Politecnico di Ingegneria e Architettura (DPIA), Laboratori di Chimica, Università di Udine, via delle Scienze 99, 33100 Udine, ItalyDipartimento di Chimica, Università di Roma “La Sapienza”, P.le A. Moro 5, 00185 Roma, ItalyMore by Matteo Busato
- Andrea MelchiorAndrea MelchiorDipartimento Politecnico di Ingegneria e Architettura (DPIA), Laboratori di Chimica, Università di Udine, via delle Scienze 99, 33100 Udine, ItalyMore by Andrea Melchior
- Valentina MiglioratiValentina MiglioratiDipartimento di Chimica, Università di Roma “La Sapienza”, P.le A. Moro 5, 00185 Roma, ItalyMore by Valentina Migliorati
- Andrea ColellaAndrea ColellaDipartimento di Chimica, Università di Roma “La Sapienza”, P.le A. Moro 5, 00185 Roma, ItalyMore by Andrea Colella
- Ingmar PerssonIngmar PerssonDepartment of Molecular Sciences, Swedish University of Agricultural Sciences (SLU), SE-750 07 Uppsala, SwedenMore by Ingmar Persson
- Giordano ManciniGiordano ManciniCentro HPC, Scuola Normale Superiore, Piazza San Silvestro 12, 56125 Pisa, ItalyMore by Giordano Mancini
- Daniele VeclaniDaniele VeclaniDipartimento Politecnico di Ingegneria e Architettura (DPIA), Laboratori di Chimica, Università di Udine, via delle Scienze 99, 33100 Udine, ItalyMore by Daniele Veclani
- Paola D’Angelo*Paola D’Angelo*Email [email protected]Dipartimento di Chimica, Università di Roma “La Sapienza”, P.le A. Moro 5, 00185 Roma, ItalyMore by Paola D’Angelo
Abstract
X-ray absorption spectroscopy (XAS) has been employed to study the coordination of the Ag+ ion in aqueous solution. The conjunction of extended X-ray absorption fine structure (EXAFS) and X-ray absorption near-edge structure (XANES) data analysis provided results suggesting the preference for a first shell linear coordination with a mean Ag–O bond distance of 2.34(2) Å, different from the first generally accepted tetrahedral model with a longer mean Ag–O bond distance. Ab initio molecular dynamics simulations with the Car–Parrinello approach (CPMD) were also performed and were able to describe the coordination of the hydrated Ag+ ion in aqueous solution in very good agreement with the experimental data. The high sensitivity for the closest environment of the photoabsorber of the EXAFS and XANES techniques, together with the long-range information provided by CPMD and large-angle X-ray scattering (LAXS), allowed us to reconstruct the three-dimensional model of the coordination geometry around the Ag+ ion in aqueous solution. The obtained results from experiments and theoretical simulations provided a complex picture with a certain amount of water molecules with high configurational disorder at distances comprised between the first and second hydration spheres. This evidence may have caused the proliferation of the coordination numbers that have been proposed so far for Ag+ in water. Altogether these data show how the description of the hydration of the Ag+ ion in aqueous solution can be complex, differently from other metal species where hydration structures can be described by clusters with well-defined geometries. This diffuse hydration shell causes the Ag–O bond distance in the linear [Ag(H2O)2]+ ion to be ca. 0.2 Å longer than in isolated ions in solid state.
Cited By
This article is cited by 34 publications.
- Johannes Hunger, Richard Buchner, Glenn Hefter. Ion Association and Hydration of Some Heavy-Metal Nitrate Salts in Aqueous Solution. The Journal of Physical Chemistry B 2024, 128
(41)
, 10238-10246. https://doi.org/10.1021/acs.jpcb.4c05441
- Alessandro Tofoni, Matteo Busato, Andrea Colella, Andrea Melchior, Paola D’Angelo. In-Depth XANES and EXAFS Characterization of the Ag+ Ion Coordination in Dimethyl Sulfoxide Solution. The Journal of Physical Chemistry B 2024, 128
(33)
, 8065-8073. https://doi.org/10.1021/acs.jpcb.4c04001
- K. Katsiev, H. Idriss. Electron Transfer between Metal Ions and Photoexcited Semiconductors. The Journal of Physical Chemistry C 2024, 128
(26)
, 10858-10864. https://doi.org/10.1021/acs.jpcc.4c03105
- Sabina W. Jaros, Magdalena Florek, Barbara Bażanów, Jarosław Panek, Agnieszka Krogul-Sobczak, M. Conceição Oliveira, Jarosław Król, Urszula Śliwińska-Hill, Dmytro S. Nesterov, Alexander M. Kirillov, Piotr Smoleński. Silver Coordination Polymers Driven by Adamantoid Blocks for Advanced Antiviral and Antibacterial Biomaterials. ACS Applied Materials & Interfaces 2024, 16
(11)
, 13411-13421. https://doi.org/10.1021/acsami.3c15606
- Stuart J. McElhany, Thomas J. Summers, Richard C. Shiery, David C. Cantu. Analysis of the First Ion Coordination Sphere: A Toolkit to Analyze the Coordination Sphere of Ions. Journal of Chemical Information and Modeling 2023, 63
(9)
, 2699-2706. https://doi.org/10.1021/acs.jcim.3c00294
- Paola D’Angelo, Valentina Migliorati, Alice Gibiino, Matteo Busato. Direct Observation of Contact Ion-Pair Formation in La3+ Methanol Solution. Inorganic Chemistry 2022, 61
(43)
, 17313-17321. https://doi.org/10.1021/acs.inorgchem.2c02932
- Francesco Tavani, Matteo Busato, Luca Braglia, Silvia Mauri, Piero Torelli, Paola D’Angelo. Caught while Dissolving: Revealing the Interfacial Solvation of the Mg2+ Ions on the MgO Surface. ACS Applied Materials & Interfaces 2022, 14
(33)
, 38370-38378. https://doi.org/10.1021/acsami.2c10005
- Nikoleta Kircheva, Stefan Dobrev, Valya Nikolova, Silvia Angelova, Todor Dudev. Theoretical Insight into the Phosphate-Targeted Silver’s Antibacterial Action: Differentiation between Gram (+) and Gram (−) Bacteria. Inorganic Chemistry 2022, 61
(26)
, 10089-10100. https://doi.org/10.1021/acs.inorgchem.2c01085
- Matteo Busato, Alessandro Tofoni, Giorgia Mannucci, Francesco Tavani, Alessandra Del Giudice, Andrea Colella, Mauro Giustini, Paola D’Angelo. On the Role of Water in the Formation of a Deep Eutectic Solvent Based on NiCl2·6H2O and Urea. Inorganic Chemistry 2022, 61
(23)
, 8843-8853. https://doi.org/10.1021/acs.inorgchem.2c00864
- Matteo Busato, Alessandra Del Giudice, Valerio Di Lisio, Pierpaolo Tomai, Valentina Migliorati, Alessandra Gentili, Andrea Martinelli, Paola D’Angelo. Fate of a Deep Eutectic Solvent upon Cosolvent Addition: Choline Chloride–Sesamol 1:3 Mixtures with Methanol. ACS Sustainable Chemistry & Engineering 2021, 9
(36)
, 12252-12261. https://doi.org/10.1021/acssuschemeng.1c03809
- Matteo Busato, Andrea Lapi, Paola D’Angelo, Andrea Melchior. Coordination of the Co2+ and Ni2+ Ions in Tf2N– Based Ionic Liquids: A Combined X-ray Absorption and Molecular Dynamics Study. The Journal of Physical Chemistry B 2021, 125
(24)
, 6639-6648. https://doi.org/10.1021/acs.jpcb.1c03395
- Niko Prasetyo, Seruni Gita Anjani, Alberto Krishna Ksatria Winning Kusuma, La Ode Muhamad Iqbal. Comparing the MP2, DKH2‐MP2 and SCAN Hybrid Forces Molecular Dynamics Simulation on the Structure and Dynamics of Hydrated Ion Ba
2+
in Aqueous Solution. ChemistrySelect 2024, 9
(31)
https://doi.org/10.1002/slct.202402864
- Andrea Ceppetelli, Matteo Busato, Gabriele Dilena, Carmen Cavallo, Maria Assunta Navarra, Paola D'Angelo, Laura Silvestri, Priscilla Reale, Antonino Santoni, Lorenzo Stievano, Sergio Brutti. Evidence of the Electrochemical Ca
2+
Intercalation in Anatase Nanotubes. Batteries & Supercaps 2024, https://doi.org/10.1002/batt.202400183
- Wenjun Song, Kun He, Chenghang Li, Ruonan Yin, Yaqing Guo, Anmin Nie, Yanshuai Li, Keqin Yang, Mengting Zhou, Xiaoruizhuo Lin, Zheng‐Jun Wang, Qingqing Ren, Shaojun Zhu, Ting Xu, Suya Liu, Huile Jin, Jing‐Jing Lv, Shun Wang, Yifei Yuan. Seeding Atomic Silver into Internal Lattice Sites of Transition Metal Oxide for Advanced Electrocatalysis. Advanced Materials 2024, 36
(28)
https://doi.org/10.1002/adma.202312566
- Pengfei Hu, Haosen Yang, Rutong Si, Bin Wei, Xiaotian Wang, Ziyan Xu, Xiuyi Yang, Tianqi Guo, Ralph Gebauer, Gilberto Teobaldi, Li-Min Liu, Zhongchang Wang, Lin Guo. Atomically thin Ag nanosheets for single-molecule SERS detection of BPF. Chem 2024, 438 https://doi.org/10.1016/j.chempr.2024.06.020
- Martina Sanadar, Anđela Kovačević, Maria Cracchiolo, Andrea Melchior, Marilena Tolazzi. Thermodynamics of complex formation of silver(I) with substituted pyridines and cyclic amines in non-aqueous solvents. Journal of Thermal Analysis and Calorimetry 2024, 149
(8)
, 3531-3542. https://doi.org/10.1007/s10973-024-12894-2
- Niko Prasetyo, Alberto Krishna Ksatria Winning Kusuma, La Ode Muhammad Iqbal. Revisiting the structure and dynamics of hydrated Cd
2+
in aqueous solutions: Insights from the
RI‐SCS‐MP2
/
MM
molecular dynamics simulation. International Journal of Quantum Chemistry 2024, 124
(1)
https://doi.org/10.1002/qua.27236
- Ingmar Persson. Structure and size of complete hydration shells of metal ions and inorganic anions in aqueous solution. Dalton Transactions 2024, 50 https://doi.org/10.1039/D4DT01449A
- Ingmar Persson. Hydration and Solvation of Metal Ions. 2023, 120-139. https://doi.org/10.1039/BK9781839169601-00120
- Matteo Busato, Paola D'Angelo, Andrea Lapi, Francesco Tavani, Daniele Veclani, Marilena Tolazzi, Andrea Melchior. Unraveling the Ag+ ion coordination and solvation thermodynamics in the 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid. Journal of Molecular Liquids 2023, 387 , 122654. https://doi.org/10.1016/j.molliq.2023.122654
- Nikoleta Kircheva, Silvia Angelova, Stefan Dobrev, Vladislava Petkova, Valya Nikolova, Todor Dudev. Cu+/Ag+ Competition in Type I Copper Proteins (T1Cu). Biomolecules 2023, 13
(4)
, 681. https://doi.org/10.3390/biom13040681
- P. R Smirnov. Comparative characteristics of the nearest environment structural parameters of metal ions in water and acetonitrile. Журнал общей химии 2023, 93
(3)
, 463-474. https://doi.org/10.31857/S0044460X23030149
- P. R. Smirnov. Comparative Characteristics of the Nearest Environment Structures of Metal Ions in Water and Acetonitrile (A Review). Russian Journal of General Chemistry 2023, 93
(3)
, 575-585. https://doi.org/10.1134/S1070363223030143
- Giordano Mancini, Marco Fusè, Federico Lazzari, Vincenzo Barone. Fast exploration of potential energy surfaces with a joint venture of quantum chemistry, evolutionary algorithms and unsupervised learning. Digital Discovery 2022, 1
(6)
, 790-805. https://doi.org/10.1039/D2DD00070A
- Valentina Migliorati, Matteo Busato, Paola D’Angelo. Solvation structure of the Hg(NO3)2 and Hg(TfO)2 salts in dilute aqueous and methanol solutions: An insight into the Hg2+ coordination chemistry. Journal of Molecular Liquids 2022, 363 , 119801. https://doi.org/10.1016/j.molliq.2022.119801
- Lara Kelly Ribeiro, Amanda Fernandes Gouveia, Francisco das Chagas M. Silva, Luís F. G. Noleto, Marcelo Assis, André M. Batista, Laécio S. Cavalcante, Eva Guillamón, Ieda L. V. Rosa, Elson Longo, Juan Andrés, Geraldo E. Luz Júnior. Tug-of-War Driven by the Structure of Carboxylic Acids: Tuning the Size, Morphology, and Photocatalytic Activity of α-Ag2WO4. Nanomaterials 2022, 12
(19)
, 3316. https://doi.org/10.3390/nano12193316
- Niko Prasetyo. Irregular structure of the hydrated Ag+ in aqueous solution and its Dynamics: An insight from perturbation theory hybrid forces molecular dynamics simulation. Journal of Molecular Liquids 2022, 361 , 119688. https://doi.org/10.1016/j.molliq.2022.119688
- Andrea Melchior, Martina Sanadar, Rosita Cappai, Marilena Tolazzi. Entropy and Enthalpy Effects on Metal Complex Formation in Non-Aqueous Solvents: The Case of Silver(I) and Monoamines. Entropy 2022, 24
(9)
, 1253. https://doi.org/10.3390/e24091253
- Ingmar Persson. Structures of Hydrated Metal Ions in Solid State and Aqueous Solution. Liquids 2022, 2
(3)
, 210-242. https://doi.org/10.3390/liquids2030014
- Matteo Busato, Giuseppe Fazio, Francesco Tavani, Simone Pollastri, Paola D’Angelo. Solubilization and coordination of the HgCl
2
molecule in water, methanol, acetone, and acetonitrile: an X-ray absorption investigation. Physical Chemistry Chemical Physics 2022, 24
(30)
, 18094-18102. https://doi.org/10.1039/D2CP02106D
- Davide Corinti, Alessandro Maccelli, Barbara Chiavarino, Markus Schütz, Aude Bouchet, Otto Dopfer, Maria Elisa Crestoni, Simonetta Fornarini. Cation‐π Interactions between a Noble Metal and a Polyfunctional Aromatic Ligand: Ag
+
(benzylamine). Chemistry – A European Journal 2022, 28
(33)
https://doi.org/10.1002/chem.202200300
- Irina A. Kuz'mina, Mariia A. Kovanova. The effect of reagents solvation on change in the stability of coordination compounds of silver(I) ion with pyridine in mixed methanol–acetonitrile solvents. Journal of Molecular Liquids 2022, 349 , 118112. https://doi.org/10.1016/j.molliq.2021.118112
- Niko Prasetyo, Yuniawan Hidayat. Lability of the first solvation shell of silver cations in liquid ammonia: A quantum mechanical charge field molecular dynamics simulation study. Journal of Molecular Liquids 2022, 350 , 118517. https://doi.org/10.1016/j.molliq.2022.118517
- P. R. Smirnov, O. V. Grechin. STRUCTURE OF THE IMMEDIATE ENVIRONMENT OF IONS IN ZINC CHLORIDE AQUEOUS SOLUTIONS ACCORDING TO XRD DATA. Journal of Structural Chemistry 2021, 62
(7)
, 1020-1026. https://doi.org/10.1134/S0022476621070052
Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.
Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.
The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated.