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

Abstract

The paper presents innovative stochastic dynamic formulas treating quantitatively mass spectrometric outcome intensity by introducing diffusion coefficient, which is used to quantify and determine 3D structurally solvate inorganics of Zn^II-ion observed under electrospray ionization conditions of metal-organics of 5-sulfosalicylic acid (1), 3,4-dihydroxy benzoic acid (2) and quinolin-8-ol (3), due to ligand exchange reactions of {[Zn^II(H₂O)₆]²⁺)} and {[Zn^IICl₄]^2-} counterions, determined by single crystal X-ray diffraction. The diffusion data are applied to multidimensional structural analysis using correlatively quantum chemical diffusion data according to Arrhenius’s theory. We provide empirical proof of validity of a new simplistic derived equation D^″_SD = 2.6388.10⁻¹⁷ (<I²>–(<I>)²) to inorganics. The degree of testability of our formulas is justified by means of independent single crystal X-ray diffraction data. Insights into coordination chemistry of Zn^II-ion in solution are gained. High accuracy quantum chemical static methods and molecular dynamics are utilized, as well.

Keywords:

• Mass spectrometry
• diffusion
• quantum chemistry
• Zn^II–metal–organics
• organometallics
• inorganics

Acknowledgments

We are grateful to Deutscher Akademischer Austausch Dienst (Germany) for a grant within the priority program “Stability Pact South-Eastern Europe”; the Alexander von Humboldt Stiftung; the Deutsche Forschungsgemeinschaft (Germany); the central instrumental laboratories for structural analysis at Dortmund University (Federal State Nordrhein–Westfalen, Germany) and analytical and computational laboratory clusters at the Institute of Environmental Research at the same University (Project number: 224755478). The work was carefully carried out. Nevertheless, authors and publisher do not warrant the information therein to be free of errors. It is being published in English aiming at a widest access to the scientific contributions, therein. English is not native language of the authors. Stylistic rough edges might occur. The authors hope for understanding of the reader.

Conflict of interests

M. Spiteller has received research grants (Deutsche Forschungsgemeinschaft, 255-22-1; 255/22-1). B. Ivanova has received research grants (Deutsche Forschungsgemeinschaft, 255/22-1; Alexander von Humboldt Foundation, research fellowship).

Ethical approval

This article does not contain any studies with animals performed by any of the authors. This article does not contain any studies with human participants or animals performed by any of the authors; humans have not be involved in the study.