Electrospray ionization stochastic dynamic mass spectrometric 3D structural analysis of Zn^II–ion containing complexes in solution

References

• Wojcieszek, J.; Jiménez-Lamana, J.; Bierla, K.; Asztemborska, M.; Ruzik, L.; Jarosz, M.; Szpunar, J. Elucidation of the Fate of Zinc in Model Plants Using Single Particle ICP-MS and ESI Tandem MS. J. Anal. Spectrom. 2019, 34, 683–693. DOI: 10.1039/C8JA00390D.
   Web of Science ®Google Scholar
• Krężel, A.; Maret, W. The Biological Inorganic Chemistry of Zinc Ions. Arch. Biochem. Biophys. 2016, 611, 3–19. DOI: 10.1016/j.abb.2016.04.010.
   PubMed Web of Science ®Google Scholar
• Veenstra, T. Electrospray Ionization Mass Spectrometry in the Study of Biomolecular Non-Covalent Interactions. Biophys. Chem. 1999, 79, 63–79. DOI: 10.1016/S0301-4622(99)00037-X.
   PubMed Web of Science ®Google Scholar
• Song, K.; Spezia, R. Theoretical Mass Spectrometry. Berlin, Boston: De Gruyter, 2018, pp. 1–228.
   Google Scholar
• Ivanova, B.; Spiteller, M. Mass Spectrometric and Quantum Chemical Treatments of Molecular and Ionic Interactions of a Flavonoid-O-Glycoside – A Stochastic Dynamic Approach. 2021, submitted.
   Google Scholar
• Ivanova, B.; Spiteller, M. Quantitative Collision Induced Mass Spectrometry of Substituted Piperazines – A Correlative Analysis between Theory and Experiment. J. Mol. Struct. 2017, 1149, 243–256. DOI: 10.1016/j.molstruc.2017.07.107.
   Web of Science ®Google Scholar
• Ivanova, B.; Spiteller, M. 3D Structural Analysis of Isomers of Benzaldehydes and Benzoic Acids and Their Base Catalysed C-C Coupled Derivatives under Electrospray Ionization Conditions e Mass Spectrometric Stochastic Dynamic and Quantum Chemical Approaches. J. Mol. Struct. 2020, 1199, 127022. DOI: 10.1016/j.molstruc.2019.127022.
   Web of Science ®Google Scholar
• Ivanova, B.; Spiteller, M. A Stochastic Dynamic Mass Spectrometric Diffusion Method and Its Application to 3D Structural Analysis of the Analytes. Rev. Anal. Chem. 2019, 38, 20190003.
   Web of Science ®Google Scholar
• Ivanova, B.; Spiteller, M. Electrospray Ionization Mass Spectrometric Solvate Cluster and Multiply Charged Ions: A Stochastic Dynamic Approach to 3D Structural Analysis. SN Appl. Sci. 2020, 2, 731. DOI: 10.1007/s42452-020-2555-0.
   Web of Science ®Google Scholar
• Ivanova, B.; Spiteller, M. Experimental Mass Spectrometric and Theoretical Treatment of the Effect of Protonation on the 3D Molecular and Electronic Structures of Low Molecular Weight Organics and Metal–Organics of Silver(I) ion. In Protonation: Properties, Applications and Effects, Germogen, A., Ed.; New York, NY: Nova Science Publishers, 2019, pp. 1–182.
   Google Scholar
• Ivanova, B.; Spiteller, M. 3D Structural Analysis of Copper(II) Complex of Glycine – Experimental Mass Spectrometric and Theoretical Quantum Chemical Approach. J. Mol. Struct. 2019, 1179, 192–204. DOI: 10.1016/j.molstruc.2018.10.088.
   Web of Science ®Google Scholar
• Ivanova, B.; Spiteller, M. Stochastic Dynamic Electrospray Ionization Mass Spectrometric Diffusion Parameters and 3D Structural Analysis of Coordination Species of Copper(II) Ion with Glycylhomopentapeptide and Its Dimeric Associates. J. Mol. Liquids 2019, 282, 70–87. DOI: 10.1016/j.molliq.2019.02.116.
   Web of Science ®Google Scholar
• Ivanova, B.; Spiteller, M. A Mass Spectrometric Stochastic Dynamic Diffusion Approach to Selective Quantitative and 3D Structural Analyses of Native Cyclodextrins by Electrospray Ionization and Atmospheric Pressure Chemical Ionization Methods. Bioorg. Chem. 2019, 93, 103308. DOI: 10.1016/j.bioorg.2019.103308.
   PubMed Web of Science ®Google Scholar
• Ivanova, B.; Spiteller, M. Mass Spectrometric Experimental and Theoretical Quantification of Reaction Kinetics, Thermodynamics and Diffusion of Piperazine Heterocyclics in Solution. In Advances in Chemistry Research, Taylor, J., Ed.; New York, NY: Nova Science Publishers, 2019, pp. 1–99.
   Google Scholar
• Ivanova, B.; Spiteller, M. Stochastic Dynamic Electrospray Ionization Mass Spectrometric Diffusionparameters and 3D Structural Determination of Complexes of AgI-ion-Experimental and Theoretical Treatment. J. Mol. Liq. 2019, 292, 111307. DOI: 10.1016/j.molliq.2019.111307.
   Web of Science ®Google Scholar
• Ivanova, B.; Spiteller, M. Stochastic Dynamic Mass Spectrometric Quantification of Steroids in Mixture—Part II. Steroids 2020, 164, 108750. DOI: 10.1016/j.steroids.2020.108750.
   PubMed Web of Science ®Google Scholar
• Ivanova, B.; Spiteller, M. Stochastic Dynamic Mass Spectrometric Approach to Quantify Reserpine in Solution. Anal. Chem. Lett. 2020, 10, 703–721. DOI: 10.1080/22297928.2020.1865834.
   Google Scholar
• Samanta, D.; Jena, P. Zinc in a + III Oxidation State. J. Am. Chem. Soc. 2012, 134, 8400–8403. DOI: 10.1021/ja3029119.
   PubMed Web of Science ®Google Scholar
• Mattapalli, H.; Monteith, W.; Burns, C.; Danell, A. Zinc Deposition during ESI-MS Analysis of Peptide-Zinc Complexes. J. Am. Soc. Mass Spectrom. 2009, 20, 2199–2205. DOI: 10.1016/j.jasms.2009.08.007.
   Web of Science ®Google Scholar
• Smith, D.; Zhang, Z. Probing Noncovalent Structural Features of Proteins by Mass Spectrometry. Mass Spectrom. Rev. 1994, 13, 411–429. DOI: 10.1002/mas.1280130503.
   Web of Science ®Google Scholar
• Shiki, S.; Ukibe, M.; Sato, Y.; Tomita, S.; Hayakawa, S.; Ohkubo, M. Kinetic-Energy-Sensitive Mass Spectrometry for Separation of Different Ions with the Same m/z Value. J. Mass Spectrom. 2008, 43, 1686–1691. DOI: 10.1002/jms.1459.
   Web of Science ®Google Scholar
• Jouvin, D.; Louvat, P.; Juillot, F.; Maréchal, C. N.; Benedetti, M. F. Zinc Isotopic Fractionation: Why Organic Matters. Environ. Sci. Technol. 2009, 43, 5747–5754. DOI: 10.1021/es803012e.
   PubMed Web of Science ®Google Scholar
• Tsednee, M.; Huang, Y.; Chen, Y.; Yeh, K. Identification of Metal Species by ESI-MS/MS through Release of Free Metals from the Corresponding Metal-Ligand Complexes. Sci. Rep. 2016, 6, 26785. DOI: 10.1038/srep26785.
   Web of Science ®Google Scholar
• Park, S.; Park, S.; Oh, J.; Han, S.; Jo, K.; Oh, H. Examination of Various Metal Ion Sources for Reducing Nonspecific Zinc finger-Zn2+ Complex Formation in ESI Mass Spectrometry. Mass Spectrom. Lett. 2012, 3, 82–85. DOI: 10.5478/MSL.2012.3.3.82.
   Google Scholar
• Pearson, H.; Comber, S.; Braungardt, C.; Worsfold, P.; Stockdale, A.; Lofts, S. Determination and Prediction of Zinc Speciation in Estuaries. Environ. Sci. Technol. 2018, 52, 14245–14255. DOI: 10.1021/acs.est.8b04372.
   Web of Science ®Google Scholar
• Ivanova, B.; Spiteller, M. On the Nature of the Coordination Bonding of Metal-Organics for Ions with the d10 Electronic Configuration—Experimental and Theoretical Analyses. Polyhedron 2017, 137, 256–264. DOI: 10.1016/j.poly.2017.08.011.
   Web of Science ®Google Scholar
• Vukomanovic, D.; Stone, J. A Low-Energy CAD Study of the Ions MOH(H2O)1 (M = Mn, Co, Ni, Cu, Zn) and [M(H2,O2)]1 (M = Cr, Fe, La, Pr). Int. J. Mass Spectrom. 2000, 202, 251–259. DOI: 10.1016/S1387-3806(00)00249-9.
   Web of Science ®Google Scholar
• Wiegand, A.; Rit, A.; Okuda, J. Molecular Zinc Hydrides. Coord. Chem. Rev. 2016, 314, 71–82. DOI: 10.1016/j.ccr.2015.08.010.
   Web of Science ®Google Scholar
• Meloun, M.; Militky, J.; Forina, M.; Masson, M. Chemometrics for Analytical Chemistry, Vol. 1: PC-Aided Statistical Data Analysis; West Sussex, UK: Ellis Horwood, Ltd., 1992, pp. 1–330.
   Google Scholar
• Hari, N.; Mandal, S.; Jana, A.; Sparkes, H.; Mohanta, S. Syntheses, Crystal Structures, Magnetic Properties and ESI-MS Studies of a Series of Trinuclear CuIIMIICuII Compounds (M = Cu, Ni, Co, Fe, Mn, Zn). RSC Adv. 2018, 8, 7315–7329. DOI: 10.1039/C7RA13763J.
   Web of Science ®Google Scholar
• Erxleben, A. Structures and Properties of Zn(II) Coordination Polymers. Coord. Chem. Rev. 2003, 246, 203–228. DOI: 10.1016/S0010-8545(03)00117-6.
   Web of Science ®Google Scholar
• Schindler, P.; Althaus, H.; Feitknecht, W. Löslichkeitsprodukte von Metalloxiden und -hydroxiden. 9. Mitteilung†. Löslichkeitsprodukte und Freie Bildungsenthalpien von Zinkoxid, amorphem Zinkhydroxid, β11-,β2-, γ-, δ- und ϵ-Zinkhydroxid. Helv. Chim. Acta 1964, 47, 982–991. DOI: 10.1002/hlca.19640470409.
   Web of Science ®Google Scholar
• Tam, H.; Asthagiri, D.; Paulaitis, M. Coordination State Probabilities and the Solvation Free Energy of Zn2+ in Aqueous Methanol Solutions. J. Chem. Phys. 2012, 137, 164504. DOI: 10.1063/1.4759452.
   Web of Science ®Google Scholar
• Lamshöft, M.; Storp, J.; Ivanova, B.; Spiteller, M. Gas-Phase CT-Stabilized Ag(I) and Zn(II) Metal–Organic Complexes – Experimental versus Theoretical Study. Polyhedron 2011, 30, 2564–2573. DOI: 10.1016/j.poly.2011.07.003.
   Web of Science ®Google Scholar
• Otto, M. Chemometrics, 3rd ed.; Weinheim, Germany: Wiley, 2017, pp. 1–383.
   Google Scholar
• Apache OpenOffice. http://de.openoffice.org.
   Google Scholar
• Miller, J.; Miller, J. Statistics and Chemometrics for Analytical Chemistry; London, UK: Pentice Hall, 1988, pp. 1–271.
   Google Scholar
• Frisch, M.; Trucks, G.; Schlegel, H.; Scuseria, G.; Robb, M.; Cheeseman, J.; Fox, D. Gaussian 09, 98; Pittsburgh, PA; Wallingford, CT: Gaussian, Inc., 2009.
   Google Scholar
• Dalton. 2011 Program Package; http://www.daltonprogram.org/download.html.
   Google Scholar
• Gordon, M.; Schmidt, M. Advances in Electronic Structure Theory: GAMESS a Decade Later. In Theory and Applications of Computational Chemistry: The First Forty Years, Dykstra, C.; Frenking, G.; Kim, K.; Scuseria, G., Eds.; Amsterdam, the Netherlands: Elsevier, 2005, pp. 1167–1189.
   Google Scholar
• GausView03 Program Package. www.gaussian.com/g_prod/gv5.htm.
   Google Scholar
• Zhao, Y.; Truhlar, D. Density Functionals with Broad Applicability in Chemistry. Accts. Chem. Acc. Chem. Res. 2008, 41, 157–167. DOI: 10.1021/ar700111a.
   PubMed Web of Science ®Google Scholar
• Zhao, Y.; Truhlar, D. The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06–Class Functionals and 12 Other Functionals. Theor. Chem. Account. 2008, 120, 215–241. DOI: 10.1007/s00214-007-0310-x.
   Web of Science ®Google Scholar
• Hay, P.; Wadt, W. Ab Initio Effective Core Potentials for Molecular Calculations. Potentials for K to Au Including the Outermost Core Orbitals. J. Chem. Phys. 1985, 82, 299–310. DOI: 10.1063/1.448975.
   Web of Science ®Google Scholar
• Burkert, U.; Allinger, N. Molecular Mechanics. In ACS Monograph 177; Washington DC: American Chemical Society, 1982, pp. 1–339.
   Google Scholar
• Allinger, L. Conformational Analysis. 130. MM2. A Hydrocarbon Force Field Utilizing V1 and V2 Torsional Terms. J. Am. Chem. Soc. 1977, 99, 8127–8134. DOI: 10.1021/ja00467a001.
   Web of Science ®Google Scholar
• Goodson, D. Mathematical Methods for Physical and Analytical Chemistry; Hoboken, NJ: Wiley, 2011, pp. 1–381.
   Google Scholar
• Balaj, O.; Siu, C.; Balteanu, I.; Beyer, M.; Bondybey, V. Free Electrons, the Simplest Radicals of Them All: Chemistry of Aqueous Electrons as Studied by Mass Spectrometry. Int. J. Mass Spectrom. 2004, 238, 65–74. DOI: 10.1016/j.ijms.2004.08.006.
   Web of Science ®Google Scholar
• Lengye, J.; van der Linde, C.; Akhgarnusch, A.; Beyer, M. Do Protons Recombine with O2•- and CO2•- in Water Clusters? Int. J. Mass Spectrom. 2017, 418, 101–106. DOI: 10.1016/j.ijms.2016.09.023.
   Google Scholar
• Patterson, M.; DiTusa, M.; McFerrin, C.; Kurtz, R.; Hall, R.; Poliakoff, E.; Sprunger, P. Formation of Environmentally Persistent Free Radicals (EPFRs) on ZnO at Room Temperature: Implications for the Fundamental Model of EPFR Generation. Chem. Phys. Lett. 2017, 670, 5–10. DOI: 10.1016/j.cplett.2016.12.061.
   Web of Science ®Google Scholar
• Lennartson, A. Zinc of Unsuspected Worth. Nat. Chem. 2014, 6, 166. DOI: 10.1038/nchem.1848.
   Web of Science ®Google Scholar
• Kaupp, M.; Dolg, J.; Stoll, H.; von, H. Schneringt, Oxidation State + IV in Group 12 Chemistry. Ab Initio Study of Zinc(IV), Cadmium(IV), and Mercury(IV) Fluorides. Inorg. Chem. 1994, 33, 2122–2131. DOI: 10.1021/ic00088a012.
   Web of Science ®Google Scholar
• Lilov, E.; Lilova, V.; Girginov, C.; Kozhukharov, S.; Nedev, S.; Tsanev, A.; Yancheva, D.; Velinova, V. Anodic Behavior of Zinc in Aqueous Borate Electrolytes. Mater. Chem. Phys. 2020, 239, 122081. DOI: 10.1016/j.matchemphys.2019.122081.
   Web of Science ®Google Scholar
• Tapia, J.; Hibbard, H.; Reynolds, M. Derivatization of Dextran for Multiply Charged Ion Formation and Electrospray Ionization Time-of-Flight Mass Spectrometric Analysis. J. Am. Soc. Mass Spectrom. 2017, 28, 2201–2208. DOI: 10.1007/s13361-017-1717-9.
   Web of Science ®Google Scholar
• Migliorati, V.; Chillemi, G.; D’Angelo, P. On the Solvation of the Zn2+ Ion in Methanol: A Combined Quantum Mechanics, Molecular Dynamics, and EXAFS Approach. Inorg. Chem. 2011, 50, 8509–8515. DOI: 10.1021/ic201100q.
   Web of Science ®Google Scholar
• Persson, I. Structure of Methanol Solvated Iodozinc(II) Complexes in Solution. J. Solution Chem. 2018, 47, 560–567. DOI: 10.1007/s10953-018-0737-9.
   Web of Science ®Google Scholar
• D’Angelo, P.; Migliorati, V. Solvation Structure of Zn2+ and Cu2+ Ions in Acetonitrile: A Combined EXAFS and XANES Study. J. Phys. Chem. B. 2015, 119, 4061–4067. DOI: 10.1021/acs.jpcb.5b01634.
   Web of Science ®Google Scholar
• Lee, J.; Nam, H.; Zare, R. Microdroplet Fusion Mass Spectrometry: Accelerated Kinetics of Acid-Induced Chlorophyll Demetallation. Quarter. Rev. Biophys. 2017, 50, 50.
   Web of Science ®Google Scholar
• Tuck, A. Gibbs Free Energy and Reaction Rate Acceleration in and on Microdroplets. Entropy 2019, 21, 1044. DOI: 10.3390/e21111044.
   Web of Science ®Google Scholar
• Sugai, T. Mass and Charge Measurements on Heavy Ions. Mass Spectrom. (Tokyo) 2017, 6, S0074. DOI: 10.5702/massspectrometry.S0074.
   Google Scholar