Cu(II) Stability and UV-Induced Electron Transfer in a Metal–Organic Hybrid: An EPR, DFT, and Crystallographic Characterization of Copper-Doped Zinc Creatininium Sulfate

Colaneri, Michael J.; Teat, Simon J.; Vitali, Jacqueline

doi:10.1021/acs.jpca.4c06133

Title: Cu(II) Stability and UV-Induced Electron Transfer in a Metal–Organic Hybrid: An EPR, DFT, and Crystallographic Characterization of Copper-Doped Zinc Creatininium Sulfate

Journal Article · 20 November 2024 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI: https://doi.org/10.1021/acs.jpca.4c06133 · OSTI ID:2478167

^[1]; Teat, Simon J. ^[2]; Vitali, Jacqueline ^[3]

State Univ. of New York (SUNY), Old Westbury, NY (United States)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Cleveland State Univ., Cleveland, OH (United States)

Single-crystal X-ray diffraction and electron paramagnetic resonance (EPR) spectroscopic experiments, complemented by quantum chemical DFT calculations, were carried out on the copper-doped metal–organic hybrid and Tutton salt analogue zinc creatininium sulfate to determine its crystal structure, to characterize the electronic structure of the doped Cu(II) binding site, and to propose a pathway for an excited-state, proton-coupled electron transfer (PCET) process in UV-exposed crystals. The crystal structure is isomorphous to that of cadmium creatininium sulfate, which has the transition ion, not in direct coordination with the creatinine, but forming a hexahydrate complex, which is bridged to a creatininium through an intervening sulfate ion. The EPR g (2.446, 2.112, 2.082) and copper hyperfine (A^Cu: -327, -59.6, 10.8 MHz) tensor parameters are consistent with doped copper replacing host zinc in the metal–hexahydrate complex. These parameters are similar to those observed for copper hexahydrate in doped Tutton salt systems at low temperature, where the unpaired electron occupies mainly the copper 3d_x²–y² orbital. At room temperature in the Tutton systems, vibration couplings stemming from a dynamic Jahn–Teller effect cause tensor averaging which results in a reduction in their maximum g-tensor and hyperfine tensor values. However, like for the doped isomorphous Cd creatinine crystal, the Cu(II) EPR exhibits little, or no room temperature averaging compared to its low temperature pattern. Samples exposed to 254 nm UV light generate a carbon-centered free radical species, characterized by an isotropic g-tensor (g = 2.0029) and an alpha-proton hyperfine coupling (-24 -14 +4 G). These parameters identify it as a creatinine radical cation formed by the oxidative release of one of its C2 methylene hydrogens. DFT calculations confirm the unpaired electronic structures of both the Cu(II) site and free radical. The growth in radical concentration with an increase in the UV exposure time coincides with a decrease in the copper EPR signal, indicating a coupled light-induced oxidation reduction process. A comparison of the crystal structure with the EPR parameters and DFT results provides evidence for a UV-induced PCET.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2478167

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 48 Vol. 128; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (107)

Ligand‐to‐Metal Charge Transfer (LMCT) Photochemistry at 3d‐Metal Complexes: An Emerging Tool for Sustainable Organic Synthesis Juliá, Fabio ChemCatChem, Vol. 14, Issue 19 https://doi.org/10.1002/cctc.202200916	journal	September 2022
Comparison of Density Functional and Correlated Wave Function Methods for the Prediction of Cu(II) Hyperfine Coupling Constants Gómez‐Piñeiro, Rogelio J.; Pantazis, Dimitrios A.; Orio, Maylis ChemPhysChem, Vol. 21, Issue 24 https://doi.org/10.1002/cphc.202000649	journal	November 2020
Metal–organic frameworks for nonlinear optics and lasing Li, Chenyu; Qian, Guodong; Cui, Yuanjing Information & Functional Materials, Vol. 1, Issue 2 https://doi.org/10.1002/ifm2.17	journal	July 2024
UCSF Chimera?A visualization system for exploratory research and analysis Pettersen, Eric F.; Goddard, Thomas D.; Huang, Conrad C. Journal of Computational Chemistry, Vol. 25, Issue 13 https://doi.org/10.1002/jcc.20084	journal	January 2004
Electron Paramagnetic Resonance Study of Cu2+ in K2Zn(ZrF6)2 · 6 H2O Petrashen, V. E.; Yablokov, Yu. V.; Davidovich, R. L. Physica Status Solidi (b), Vol. 88, Issue 2 https://doi.org/10.1002/pssb.2220880208	journal	August 1978
The Lattice Structure Parameters and Configuration of Cu2+ Jahn-Teller Centres in Tutton Salt Crystals Petrashen, V. E.; Yablokov, Yu. V.; Davidovich, R. L. physica status solidi (b), Vol. 101, Issue 1 https://doi.org/10.1002/pssb.2221010112	journal	September 1980
Comparative EPR Studies of Dynamics and Exchange Coupling in Ammonium and Potassium Copper (II) Tutton Salts Marciniak, M.; Hoffmann, S. K.; Augustyniak, M. A. physica status solidi (b), Vol. 191, Issue 1 https://doi.org/10.1002/pssb.2221910122	journal	September 1995
Software update: The ORCA program system—Version 5.0 Neese, Frank WIREs Computational Molecular Science, Vol. 12, Issue 5 https://doi.org/10.1002/wcms.1606	journal	March 2022
The ORCA program system: The ORCA program system Neese, Frank Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1 https://doi.org/10.1002/wcms.81	journal	June 2011
The IGLO-Method: Ab-initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities Kutzelnigg, Werner; Fleischer, Ulrich; Schindler, Michael Deuterium and Shift Calculation https://doi.org/10.1007/978-3-642-75932-1_3	book	January 1990
Role of vibronic coupling and of conformational substate distribution in determining the features of copper-protein EPR spectra Bacci, M.; Cannistraro, S. Applied Magnetic Resonance, Vol. 1, Issue 3 https://doi.org/10.1007/BF03166020	journal	December 1990
Correction: Optical and mechanical stability of Tutton’s salt crystal of Cu2+ doped ammonium cobalt(II) sulfate hexahydrate Venkatachalam, N.; Christina Rhoda, J.; Esther Jayanthi, C. Journal of Materials Science: Materials in Electronics, Vol. 35, Issue 21 https://doi.org/10.1007/s10854-024-13219-7	journal	July 2024
Single crystal electron spin resonance properties of copper(II) ammonium sulphate hexahydrate Mabbs, F. E.; Porter, J. K. Journal of Inorganic and Nuclear Chemistry, Vol. 35, Issue 9 https://doi.org/10.1016/0022-1902(73)80022-3	journal	September 1973
EPR of dynamic Jahn-Teller distortion in CuII doped magnesium Tutton's salt Rao, Pillutla Sambasiva; Viswanath, Annamraju Kasi; Subramanian, Sankaran Spectrochimica Acta Part A: Molecular Spectroscopy, Vol. 48, Issue 11-12 https://doi.org/10.1016/0584-8539(92)80248-U	journal	November 1992
EPR of Cu2+ complexes in glycylglycine crystals Fujimoto, M.; Saito, S.; Tomkiewicz, Y. Bioinorganic Chemistry, Vol. 2, Issue 4 https://doi.org/10.1016/S0006-3061(00)80205-7	journal	July 1973
The electronic properties and stereochemistry of mono-nuclear complexes of the copper(II) ion Hathaway, B. J.; Billing, D. E. Coordination Chemistry Reviews, Vol. 5, Issue 2 https://doi.org/10.1016/S0010-8545(00)80135-6	journal	July 1970
The pair exchange interactions and Jahn–Teller correlations of Cu(D 2 O) 6 2+ centres in some Tutton salt crystals Augustyniak-Jabłokow, M. A.; Yablokov, Yu. V. Solid State Communications, Vol. 115, Issue 8 https://doi.org/10.1016/S0038-1098(00)00211-8	journal	July 2000
Electron Spin Resonance of Transition Metal Complexes Goodman, B. A.; Raynor, J. B. Advances in Inorganic Chemistry and Radiochemistry, p. 135-362 https://doi.org/10.1016/S0065-2792(08)60336-2	book	January 1970
MOF/hydrogel catalysts for efficient nerve-agent degradation Huang, Ning-Yu; Gu, Jun; Chen, Dafa Chem Catalysis, Vol. 1, Issue 3 https://doi.org/10.1016/j.checat.2021.07.010	journal	August 2021
Modeling of EPR parameters of copper(II) aqua complexes de Almeida, Katia Julia; Rinkevicius, Zilvinas; Hugosson, Håkan Wilhelm Chemical Physics, Vol. 332, Issue 2-3 https://doi.org/10.1016/j.chemphys.2006.11.015	journal	February 2007
Recent development in metal-organic framework-based hybrid nanocomposites for pollutants remediation from wastewater: Challenges and opportunities Garg, Renuka; Sabouni, Rana; Alaamer, Abdulwahab Environmental Technology & Innovation, Vol. 32 https://doi.org/10.1016/j.eti.2023.103446	journal	November 2023
First Structures of an Active Bacterial Tyrosinase Reveal Copper Plasticity Sendovski, Mor; Kanteev, Margarita; Ben-Yosef, Vered Shuster Journal of Molecular Biology, Vol. 405, Issue 1 https://doi.org/10.1016/j.jmb.2010.10.048	journal	January 2011
EasySpin, a comprehensive software package for spectral simulation and analysis in EPR Stoll, Stefan; Schweiger, Arthur Journal of Magnetic Resonance, Vol. 178, Issue 1, p. 42-55 https://doi.org/10.1016/j.jmr.2005.08.013	journal	January 2006
Growth and characterization of ammonium nickel-copper sulfate hexahydrate: A new crystal of Tutton's salt family for the application in solar-blind technology Ghosh, Santunu; Lima, Alessandro H.; Flôres, Leonã S. Optical Materials, Vol. 85 https://doi.org/10.1016/j.optmat.2018.09.004	journal	November 2018
Linker Contribution toward Stability of Metal–Organic Frameworks under Ionizing Radiation Fairley, Melissa; Gilson, Sara E.; Hanna, Sylvia L. Chemistry of Materials, Vol. 33, Issue 23 https://doi.org/10.1021/acs.chemmater.1c02999	journal	November 2021
New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community Pritchard, Benjamin P.; Altarawy, Doaa; Didier, Brett Journal of Chemical Information and Modeling, Vol. 59, Issue 11 https://doi.org/10.1021/acs.jcim.9b00725	journal	October 2019
Electron Paramagnetic Resonance Characteristics and Crystal Structure of a Tutton Salt Analogue: Copper-Doped Cadmium Creatininium Sulfate Colaneri, Michael J.; Teat, Simon J.; Vitali, Jacqueline The Journal of Physical Chemistry A, Vol. 124, Issue 11 https://doi.org/10.1021/acs.jpca.0c00004	journal	February 2020
Effect of the Lattice Field on the Electronic Structure and Dynamics of Copper–Hexahydrate in Tutton Salts Colaneri, Michael J.; Vitali, Jacqueline The Journal of Physical Chemistry A, Vol. 125, Issue 16 https://doi.org/10.1021/acs.jpca.1c00074	journal	April 2021
Models for Copper Dynamic Behavior in Doped Cadmium dl -Histidine Crystals: Electron Paramagnetic Resonance and Crystallographic Analysis Colaneri, Michael J.; Teat, Simon J.; Vitali, Jacqueline The Journal of Physical Chemistry A, Vol. 119, Issue 45 https://doi.org/10.1021/acs.jpca.5b07864	journal	October 2015
Light-Induced Charge Transfer in Two-Dimensional Hybrid Lead Halide Perovskites Van Landeghem, Melissa; Van Gompel, Wouter; Herckens, Roald The Journal of Physical Chemistry C, Vol. 125, Issue 33 https://doi.org/10.1021/acs.jpcc.1c05005	journal	August 2021
Insight into Compounds with Cu(H ₂ O) ₆ ²⁺ Units: New Ideas for Understanding Cu ²⁺ in Tutton Salts Aramburu, J. A.; Bhowmik, A.; Garcia-Lastra, J. M. The Journal of Physical Chemistry C, Vol. 123, Issue 5 https://doi.org/10.1021/acs.jpcc.8b10441	journal	January 2019
Performance of MIL-101(Cr) and MIL-101(Cr)-Pore Expanded as Drug Carriers for Ibuprofen and 5-Fluorouracil Delivery Pederneira, Neila; Aina, Peter O.; Rownaghi, Ali A. ACS Applied Bio Materials, Vol. 7, Issue 2 https://doi.org/10.1021/acsabm.3c01007	journal	January 2024
Proton-Coupled Electron Transfer with Photoexcited Metal Complexes Wenger, Oliver S. Accounts of Chemical Research, Vol. 46, Issue 7 https://doi.org/10.1021/ar300289x	journal	February 2013
Proton-Coupled Electron Transfer in DNA on Formation of Radiation-Produced Ion Radicals Kumar, Anil; Sevilla, Michael D. Chemical Reviews, Vol. 110, Issue 12 https://doi.org/10.1021/cr100023g	journal	December 2010
Validating and Analyzing EPR Hyperfine Coupling Constants with Density Functional Theory Hedegård, Erik D.; Kongsted, Jacob; Sauer, Stephan P. A. Journal of Chemical Theory and Computation, Vol. 9, Issue 5 https://doi.org/10.1021/ct400171c	journal	May 2013
Influence of Deuteration on the Crystal Structure of (NH ₄ ) ₂ [Zn(H ₂ O) ₆ ](SO ₄ ) ₂ Simmons, Charles J.; Hitchman, Michael A.; Stratemeier, Horst Inorganic Chemistry, Vol. 39, Issue 26 https://doi.org/10.1021/ic000536l	journal	December 2000
Dynamic Behavior of the Jahn−Teller Distorted Cu(H ₂ O) ₆ ²⁺ Ion in Cu ²⁺ Doped Cs ₂ [Zn(H ₂ O) ₆ ](ZrF ₆ ) ₂ and the Crystal Structure of the Host Lattice Hitchman, Michael A.; Yablokov, Yurii V.; Petrashen, Vladimir E. Inorganic Chemistry, Vol. 41, Issue 2 https://doi.org/10.1021/ic010464d	journal	January 2002
Molecular g values of the hexaaquocopper(2+) ion Waite, T. D.; Hitchman, M. A. Inorganic Chemistry, Vol. 15, Issue 9 https://doi.org/10.1021/ic50163a031	journal	September 1976
Electron spin exchange in single crystals of copper Tutton's salt (Cu(H2O)6(NH4)2SO4) Zhou, Dawei; Kreilick, R. W. The Journal of Physical Chemistry, Vol. 97, Issue 37 https://doi.org/10.1021/j100139a009	journal	September 1993
A single crystal EPR and ESEEM analysis of Cu(II)-doped bis(L-histidinato)cadmium dihydrate Colaneri, Michael J.; Peisach, Jack Journal of the American Chemical Society, Vol. 117, Issue 23 https://doi.org/10.1021/ja00128a021	journal	June 1995
Spectroscopic Comparison of Photogenerated Tryptophan Radicals in Azurin: Effects of Local Environment and Structure Shafaat, Hannah S.; Leigh, Brian S.; Tauber, Michael J. Journal of the American Chemical Society, Vol. 132, Issue 26 https://doi.org/10.1021/ja101322g	journal	June 2010
Proton-Coupled Electron Transfer Guidelines, Fair and Square Tyburski, Robin; Liu, Tianfei; Glover, Starla D. Journal of the American Chemical Society, Vol. 143, Issue 2 https://doi.org/10.1021/jacs.0c09106	journal	January 2021
Proton-Coupled Electron Transfer: Moving Together and Charging Forward Hammes-Schiffer, Sharon Journal of the American Chemical Society, Vol. 137, Issue 28 https://doi.org/10.1021/jacs.5b04087	journal	July 2015
Structure, Disorder, and Molecular Dynamics in Zn(d,l-histidine)₂: EPR of Copper Ion Dopants, X-ray Diffraction, and Calorimetric Studies Dalosto, Sergio D.; Calvo, Rafael; Pizarro, José L. The Journal of Physical Chemistry A, Vol. 105, Issue 6 https://doi.org/10.1021/jp003167n	journal	January 2001
Dependence of α-Proton Hyperfine Couplings on Free Radical Geometry Erling, Paul A.; Nelson, William H. The Journal of Physical Chemistry A, Vol. 108, Issue 37 https://doi.org/10.1021/jp0482159	journal	August 2004
Metal−Organic Frameworks: Structural, Energetic, Electronic, and Mechanical Properties Kuc, A.; Enyashin, A.; Seifert, G. The Journal of Physical Chemistry B, Vol. 111, Issue 28 https://doi.org/10.1021/jp072085x	journal	July 2007
Electron Paramagnetic Resonance Spectroscopic Study of Copper Hopping in Doped Bis( l -histidinato)cadmium Dihydrate Colaneri, Michael J.; Vitali, Jacqueline; Kirschbaum, Kristin The Journal of Physical Chemistry A, Vol. 117, Issue 16 https://doi.org/10.1021/jp401477m	journal	April 2013
Copper Dynamics in Doped Metal–Bis(histidine) Complexes Colaneri, Michael J.; Vitali, Jacqueline The Journal of Physical Chemistry A, Vol. 118, Issue 26 https://doi.org/10.1021/jp500981c	journal	June 2014
Density Functional Theory Investigation of EPR Parameters for Tetragonal Cu(II) Model Complexes with Oxygen Ligands ^† Ames, William M.; Larsen, Sarah C. The Journal of Physical Chemistry A, Vol. 113, Issue 16 https://doi.org/10.1021/jp810924j	journal	April 2009
Vibronic Behavior and Electron Spin Relaxation of Jahn−Teller Complex Cu(H ₂ O) ₆ ²⁺ in (NH ₄ ) ₂ Mg(SO ₄ ) ₂ ·6H ₂ O Single Crystal Hoffmann, Stanisław K.; Goslar, Janina; Hilczer, Wojciech The Journal of Physical Chemistry A, Vol. 102, Issue 10 https://doi.org/10.1021/jp971834f	journal	February 1998
Copper homeostasis and cuproptosis in health and disease Chen, Liyun; Min, Junxia; Wang, Fudi Signal Transduction and Targeted Therapy, Vol. 7, Issue 1 https://doi.org/10.1038/s41392-022-01229-y	journal	November 2022
Interpreting and controlling the structures of six-coordinate copper( ii ) centres – When is a compression really a compression? Halcrow, Malcolm A. Dalton Trans., Issue 23 https://doi.org/10.1039/B309242A	journal	January 2003
Improving the calculation of electron paramagnetic resonance hyperfine coupling tensors for d-block metals Hedegård, Erik D.; Kongsted, Jacob; Sauer, Stephan P. A. Physical Chemistry Chemical Physics, Vol. 14, Issue 30 https://doi.org/10.1039/C2CP40969K	journal	January 2012
Improving MOF stability: approaches and applications Ding, Meili; Cai, Xuechao; Jiang, Hai-Long Chemical Science, Vol. 10, Issue 44 https://doi.org/10.1039/C9SC03916C	journal	January 2019
Mechanical properties of metal–organic frameworks Redfern, Louis R.; Farha, Omar K. Chemical Science, Vol. 10, Issue 46 https://doi.org/10.1039/C9SC04249K	journal	January 2019
Harnessing MOF materials in photovoltaic devices: recent advances, challenges, and perspectives Chueh, Chu-Chen; Chen, Chih-I; Su, Yu-An Journal of Materials Chemistry A, Vol. 7, Issue 29 https://doi.org/10.1039/C9TA03595H	journal	January 2019
Enhancing the energy storage performances of metal–organic frameworks by controlling microstructure Gittins, Jamie W.; Balhatchet, Chloe J.; Fairclough, Simon M. Chemical Science, Vol. 13, Issue 32 https://doi.org/10.1039/D2SC03389E	journal	January 2022
Metal–organic frameworks for next-generation energy storage devices; a systematic review Sandhu, Zeshan Ali; Raza, Muhammad Asam; Awwad, Nasser S. Materials Advances, Vol. 5, Issue 1 https://doi.org/10.1039/D3MA00822C	journal	January 2024
EPR Studies of Copper-Doped L-Alanine Crystals: Ultraviolet-Induced Conversion in Cu2+ Complexes Fujimoto, M.; Tomkiewicz, Y. The Journal of Chemical Physics, Vol. 56, Issue 2 https://doi.org/10.1063/1.1677226	journal	January 1972
EPR of Cationic Radicals Formed by uv Irradiation of Cu2+-doped Amino Acid Crystals at 77°K: Glycine and Dimethylalanine Tomkiewicz, Y.; Fujimoto, M. The Journal of Chemical Physics, Vol. 56, Issue 7 https://doi.org/10.1063/1.1677698	journal	April 1972
ESR of Cu ²⁺ (H ₂ O) ₆ . II. A quantitative study of the dynamic Jahn‐Teller effect in copper‐doped zinc Tutton's salt Silver, Brian L.; Getz, Daphne The Journal of Chemical Physics, Vol. 61, Issue 2 https://doi.org/10.1063/1.1681940	journal	July 1974
Electron Spin Resonance Studies of Irradiated Single Crystals of Creatinine and Creatine Ueda, Hisashi The Journal of Chemical Physics, Vol. 40, Issue 3 https://doi.org/10.1063/1.1725225	journal	February 1964
Paramagnetic Resonance Spectrum of Irradiated Glycylglycine HCl Box, Harold C.; Freund, Harold G.; Lilga, K. T. The Journal of Chemical Physics, Vol. 38, Issue 9 https://doi.org/10.1063/1.1733938	journal	May 1963
Theory of Isotropic Hyperfine Interactions in π‐Electron Radicals McConnell, Harden M.; Chesnut, Donald B. The Journal of Chemical Physics, Vol. 28, Issue 1 https://doi.org/10.1063/1.1744052	journal	January 1958
Radiation damage mechanisms in single crystals of creatine monohydrate Wells, James W.; Ko, Ching-Lung The Journal of Chemical Physics, Vol. 69, Issue 5 https://doi.org/10.1063/1.436845	journal	September 1978
The use of alpha hyperfine coupling tensors as a measure of unpaired spin density and free radical geometry Bernhard, William A. The Journal of Chemical Physics, Vol. 81, Issue 12 https://doi.org/10.1063/1.447594	journal	December 1984
Interpretation of the temperature dependent g values of the Cu(H ₂ O) ²⁺ ₆ ion in several host lattices using a dynamic vibronic coupling model Riley, Mark J.; Hitchman, Michael A.; Mohammed, Amisa Wan The Journal of Chemical Physics, Vol. 87, Issue 7 https://doi.org/10.1063/1.452932	journal	October 1987
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
A Molecular Mechanism for Copper Transportation to Tyrosinase That Is Assisted by a Metallochaperone, Caddie Protein* Matoba, Yasuyuki; Bando, Naohiko; Oda, Kosuke Journal of Biological Chemistry, Vol. 286, Issue 34 https://doi.org/10.1074/jbc.M111.256818	journal	August 2011
Crystallographic Evidence That the Dinuclear Copper Center of Tyrosinase Is Flexible during Catalysis Matoba, Yasuyuki; Kumagai, Takanori; Yamamoto, Aiko Journal of Biological Chemistry, Vol. 281, Issue 13 https://doi.org/10.1074/jbc.M509785200	journal	January 2006
Theory of anisotropic hyperfine interactions in π -electron radicals McConnell, Harden M.; Strathdee, John Molecular Physics, Vol. 2, Issue 2 https://doi.org/10.1080/00268975900100121	journal	April 1959
Proton ENDOR of Cu(H ₂ O) ₆ ²⁺ in Mg(NH ₄ ) ₂ (SO ₂ ) ₄ .6H ₂ O Atherton, N. M.; Horsewill, A. J. Molecular Physics, Vol. 37, Issue 5 https://doi.org/10.1080/00268977900100991	journal	May 1979
E.P.R. and ground state wave function studies of Cu ²⁺ ion in Cd(NH ₄ ) ₂ (SO ₄ ) ₂ . 6H ₂ O single crystals Satyanarayana, N. Molecular Physics, Vol. 55, Issue 1 https://doi.org/10.1080/00268978500101201	journal	May 1985
The structural transformation of monoclinic [( R )-C ₅ H ₁₄ N ₂ ][Cu(SO ₄ ) ₂ (H ₂ O) ₄ ]·2H ₂ O into orthorhombic [( R )-C ₅ H ₁₄ N ₂ ] ₂ [Cu(H ₂ O) ₆ ](SO ₄ ) ₃ : crystal structures and thermal behavior Saïd, Salem; Mhadhbi, Noureddine; Hajlaoui, Fadhel Phase Transitions, Vol. 87, Issue 1 https://doi.org/10.1080/01411594.2013.787617	journal	May 2013
On the Determination of the Principalg-values in Electron Spin Resonance Schonland, D. S. Proceedings of the Physical Society, Vol. 73, Issue 5 https://doi.org/10.1088/0370-1328/73/5/311	journal	May 1959
The host lattice influence on the Jahn-Teller effect of the Cu(H₂O)₆²⁺complex studied by EPR in K₂Zn(SO₄)₂.6H₂O and (NH₄)₂Zn(SO₄)₂.6H₂O Tutton salt crystals Augustyniak, Maria A.; Usachev, Aleksandr E. Journal of Physics: Condensed Matter, Vol. 11, Issue 22 https://doi.org/10.1088/0953-8984/11/22/310	journal	January 1999
EPR of Cu 2 + -doped cadmium ammonium sulfate: Pseudo-Jahn-Teller effect Misra, Sushil K.; Wang, Chunzheng Physical Review B, Vol. 41, Issue 1 https://doi.org/10.1103/PhysRevB.41.1	journal	January 1990
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
OLEX2 : a complete structure solution, refinement and analysis program Dolomanov, Oleg V.; Bourhis, Luc J.; Gildea, Richard J. Journal of Applied Crystallography, Vol. 42, Issue 2 https://doi.org/10.1107/S0021889808042726	journal	January 2009
Hexaaquazinc(II) dipicrate trihydrate Honda, Kazumasa; Yamawaki, Hiroshi; Fujihisa, Hiroshi Acta Crystallographica Section C Crystal Structure Communications, Vol. 63, Issue 9 https://doi.org/10.1107/S0108270107035111	journal	August 2007
A short history of SHELX Sheldrick, George M. Acta Crystallographica Section A Foundations of Crystallography, Vol. 64, Issue 1, p. 112-122 https://doi.org/10.1107/S0108767307043930	journal	December 2007
An empirical correction for absorption anisotropy Blessing, R. H. Acta Crystallographica Section A Foundations of Crystallography, Vol. 51, Issue 1 https://doi.org/10.1107/S0108767394005726	journal	January 1995
The crystal structure of Tutton's salts. II. Magnesium ammonium sulfate hexahydrate and nickel ammonium sulfate hexahydrate Montgomery, H.; Lingafelter, E. C. Acta Crystallographica, Vol. 17, Issue 11 https://doi.org/10.1107/S0365110X6400367X	journal	November 1964
The crystal structure of Tutton's salts. IV. Cadmium ammonium sulfate hexahydrate Montgomery, H.; Lingafelter, E. C. Acta Crystallographica, Vol. 20, Issue 6 https://doi.org/10.1107/S0365110X66001750	journal	November 1966
Structure validation in chemical crystallography Spek, Anthony L. Acta Crystallographica Section D Biological Crystallography, Vol. 65, Issue 2, p. 148-155 https://doi.org/10.1107/S090744490804362X	journal	January 2009
Hydrogen bonding in creatininium nitrate Berrah, Fadila; Lamraoui, Hanane; Benali-Cherif, Nourredine Acta Crystallographica Section E Structure Reports Online, Vol. 61, Issue 2 https://doi.org/10.1107/S1600536804032349	journal	January 2005
Piperazinediium hexaaquazinc(II) bis(sulfate): a structural analogue of Tutton's salts Rekik, Walid; Naïli, Houcine; Mhiri, Tahar Acta Crystallographica Section E Structure Reports Online, Vol. 61, Issue 4 https://doi.org/10.1107/S1600536805005982	journal	March 2005
Creatininium benzoate Bahadur, S. Asath; Sivapragasam, S.; Kannan, R. Sayee Acta Crystallographica Section E Structure Reports Online, Vol. 63, Issue 4 https://doi.org/10.1107/S1600536807010665	journal	March 2007
Creatinium perchlorate Messai, Amel; Direm, Amani; Benali-Cherif, Nourredine Acta Crystallographica Section E Structure Reports Online, Vol. 65, Issue 3 https://doi.org/10.1107/S1600536809003171	journal	February 2009
Mercury 4.0 : from visualization to analysis, design and prediction Macrae, Clare F.; Sovago, Ioana; Cottrell, Simon J. Journal of Applied Crystallography, Vol. 53, Issue 1 https://doi.org/10.1107/S1600576719014092	journal	February 2020
Synthesis, structure and characterization of five new organically templated metal sulfates with 2-aminopyridinium Bednarchuk, Tamara J.; Kinzhybalo, Vasyl; Pietraszko, Adam Acta Crystallographica Section C Structural Chemistry, Vol. 72, Issue 5 https://doi.org/10.1107/S2053229616006458	journal	April 2016
Crystal structure of new organically templated copper sulfate with 2-aminopyridinium Lukianova, Tamara J.; Kinzhybalo, Vasyl; Pietraszko, Adam Acta Crystallographica Section E Crystallographic Communications, Vol. 71, Issue 11 https://doi.org/10.1107/S2056989015018629	journal	October 2015
Creatininium hydrogen oxalate monohydrate Bahadur, S. Asath; Kannan, R. Sayee; Sridhar, B. Acta Crystallographica Section E Structure Reports Online, Vol. 63, Issue 6 https://doi.org/10.1107/s1600536807021162	journal	May 2007
Chain and ring motifs in bis(creatininium) sulfate Bahadur, S. Asath; Rajalakshmi, M.; Athimoolam, S. Acta Crystallographica Section E Structure Reports Online, Vol. 63, Issue 11 https://doi.org/10.1107/s1600536807046119	journal	October 2007
Proton-Coupled Electron Transfer Cukier, Robert I.; Nocera, Daniel G. Annual Review of Physical Chemistry, Vol. 49, Issue 1 https://doi.org/10.1146/annurev.physchem.49.1.337	journal	October 1998
Function and Regulation of Human Copper-Transporting ATPases Lutsenko, Svetlana; Barnes, Natalie L.; Bartee, Mee Y. Physiological Reviews, Vol. 87, Issue 3 https://doi.org/10.1152/physrev.00004.2006	journal	July 2007
Vibronic Effects in EPR Spectra of (NH ₄ ) ₂ Cu(BeF ₄ ) ₂ ·6H ₂ 0 Single Crystal Hoffmann, S. K.; Gomółka-Marciniak, M. Acta Physica Polonica A, Vol. 83, Issue 6 https://doi.org/10.12693/APhysPolA.83.817	journal	June 1993
Restricted Validity of the Two-State Model Describing a Vibronic EPR g-Factors Averaging in Cs ₂ Zn(SO ₄ ) ₂ ·6H ₂ O Tutton Salt Crystals Doped with Cu ²⁺ Ions Hoffmann, S. K.; Kaszyński, R.; Augustyniak, M. A. Acta Physica Polonica A, Vol. 96, Issue 6 https://doi.org/10.12693/APhysPolA.96.733	journal	December 1999
Crystal structure of Tutton’s salts, Rb2[MII(H2O)6](SO4)2, MII = Mg, Mn, Fe, Co, Ni, Zn Euler, H.; Barbier, B.; Klumpp, S. Zeitschrift für Kristallographie - New Crystal Structures, Vol. 215, Issue 4 https://doi.org/10.1515/ncrs-2000-0408	journal	April 2000
Crystal structure of Tutton’s salts, Rb2[MII(H2O)6](SeO4)2, MII = Mg, Co, Mn, Zn Euler, H.; Barbier, B.; Meents, A. Zeitschrift für Kristallographie - New Crystal Structures, Vol. 218, Issue 3 https://doi.org/10.1524/ncrs.2003.218.3.265	journal	September 2003
Crystal structure of Tutton’s salts, Cs2[MII(H2O)6](SeO4)2, MII = Mg, Mn, Co, Ni, Zn Euler, H.; Barbier, B.; Meents, A. Zeitschrift für Kristallographie - New Crystal Structures, Vol. 218, Issue 4 https://doi.org/10.1524/ncrs.2003.218.4.405	journal	December 2003
Crystal structure of Tutton’s salts, Cs2[MII(H2O)6](SO4)2, MII = Mg, Mn, Fe, Co, Ni, Zn Euler, H.; Barbier, B.; Meents, A. Zeitschrift für Kristallographie - New Crystal Structures, Vol. 218, Issue 4 https://doi.org/10.1524/ncrs.2003.218.4.409	journal	December 2003
Structural features in Tutton's salts K2[M2+(H2O)6](SO4)2, with M2+ = Mg, Fe, Co, Ni, Cu, and Zn Bosi, F.; Belardi, G.; Ballirano, P. American Mineralogist, Vol. 94, Issue 1 https://doi.org/10.2138/am.2009.2898	journal	January 2009
Metal–Organic Framework Hybrid Materials and Their Applications Sosa, Joshua; Bennett, Timothy; Nelms, Katherine Crystals, Vol. 8, Issue 8 https://doi.org/10.3390/cryst8080325	journal	August 2018
EPR Spectroscopy of Cu(II) Complexes: Prediction of g-Tensors Using Double-Hybrid Density Functional Theory Drosou, Maria; Mitsopoulou, Christiana A.; Orio, Maylis Magnetochemistry, Vol. 8, Issue 4 https://doi.org/10.3390/magnetochemistry8040036	journal	March 2022
Metal-Organic Framework-Based Engineered Materials—Fundamentals and Applications Rasheed, Tahir; Rizwan, Komal; Bilal, Muhammad Molecules, Vol. 25, Issue 7 https://doi.org/10.3390/molecules25071598	journal	March 2020
Assessing the Novel Mixed Tutton Salts K2Mn0.03Ni0.97(SO4)2(H2O)6 and K2Mn0.18Cu0.82(SO4)2(H2O)6 for Thermochemical Heat Storage Applications: An Experimental–Theoretical Study de Oliveira Neto, João G.; Viana, Jailton R.; Lima, Antonio D. da S. G. Molecules, Vol. 28, Issue 24 https://doi.org/10.3390/molecules28248058	journal	December 2023

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