Electrospray ionization stochastic dynamic mass spectrometric 3D structural analysis of ZnII–ion containing complexes in solution.

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 ZnII-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 {[ZnII(H2O)6]2+)} and {[ZnIICl4]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>–()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 ZnII-ion in solution are gained. High accuracy quantum chemical static methods and molecular dynamics are utilized, as well. [ABSTRACT FROM AUTHOR]