Application of Fundamental Chemical Principles for Solvation Effects: A Unified Perspective for Interaction Patterns in Solution

Abstract

We demonstrate the utility of basic chemical principles like the "|Δμ| big is good" (DMB) rule for the study of solvation interactions between distinct solutes such as ions and solvents. The corresponding approach allows us to define relevant criteria for maximum solvation energies of ion pairs in different solvents in terms of electronegativities and chemical hardnesses. Our findings reveal that the DMB principle culminates into the strong and weak acids and bases concept as recently derived for specific ion effects in various solvents. The further application of the DMB approach highlights a similar condition for the chemical hardnesses with a reminiscence to the hard/soft acids and bases principle. Comparable conclusions can also be drawn with regard to the change of the solvent. We show that favorable solvent interactions are mainly driven by low chemical hardnesses as well as high electronegativity differences between the ions and the solvent. Our findings highlight that solvation interactions are governed by basic chemical principles, which demonstrates the close similarity between solvation mechanisms and chemical reactions.

Combination of explainable machine learning and conceptual density functional theory: applications for the study of key solvation mechanisms

“…In a recent paper, we were also able to show that the SWAB principles can be derived from the DMB condition. 95 Hence, one can conclude that the SWAB and the HSAB principles are closely connected to the DMB condition which is known as a cardinal reactivity principle. In summary, it can be concluded that the electronic properties of the solvent molecules as well as their polarizability play an important role for the resulting entropy values in terms of distinct ion pair solvent combinations.…”

Binding Investigation of Some Important Metal Ions Copper (I), Nickel (II), and Aluminium (III) with Bovine Serum Albumin Using Valid Spectroscopic Techniques

“…In the case of the BSA-Al 3+ complex, two negative peaks with good intensities at 1656 cm −1 along with 1532 cm −1 , corresponding to the amide I and amide II, respectively were observed in the diference spectrum. Since Al 3+ is a hard acid, it might have reacted with the C�O, COO − , and NH groups of BSA, based on the Hard and Soft Acid Base (HSAB) theory of binding [8,9,22,23].…”