New Method for Predicting the Enthalpy of Salt Formation

Area of Science:

• Physical Chemistry
• Computational Chemistry
• Materials Science

Background:

• Accurate calculation of enthalpies of salt formation is crucial for predicting chemical stability and reactivity.
• Existing methods like correlation and additive schemes have limitations in precision.
• A need exists for a more physically grounded and accurate predictive model.

Purpose of the Study:

• To propose a new, efficient, and accurate method for calculating the enthalpies of salt formation.
• To introduce a fundamentally new cocrystal model for this calculation.
• To demonstrate the method's effectiveness across various chemical classes.

Main Methods:

• Development of a cocrystal model comprising a mixture of ions and a neutral "quasi-salt" component.
• Optimization of molecular geometry for ions and neutral components using quantum chemistry methods.
• Construction and optimization of crystal lattice models using the Atom-Atom potential method.

Main Results:

• The proposed method calculates enthalpy of formation as an average of two structural components.
• The method demonstrates higher accuracy in estimating enthalpies of salt formation compared to known methods.
• Effectiveness validated for diverse chemical classes of compounds.

Conclusions:

• The new cocrystal model provides a physically realistic basis for calculating salt formation enthalpies.
• This quantum chemistry and atom-atom potential-based approach offers superior accuracy.
• The method represents a significant advancement in computational thermochemistry for salts.