The Madelung Constant of Organic Salts

Citations Over TimeTop 15% of 2009 papers

Abstract

The Madelung constant is a key feature determining the lattice energy of a crystal structure and hence its stability. However, the complexity of the calculation has meant that it has previously not been readily available for complex structures, for example for organic salts. We propose a new robust method for calculating Madelung constants of such structures based on a generalized numerical direct summation approach. The method is applied to various organic salts from the ionic liquid and pharmaceutical fields. The values calculated are seen to be a unique feature of the crystal structure, reflecting the positioning of the ions in the unit cell and being sensitive to ion pairing. The difference in Madelung constants between different polymorphs of a compound is also shown.

Related Papers

• → The Madelung Constant of Organic Salts(2009)74 cited
• → Solid-State Energetics and Electrostatics: Madelung Constants and Madelung Energies(2012)61 cited
• → Electrostatic Lattice Energy of PbSO4, BaSO4, SrSO4 and CaSO4(1953)9 cited
• → Lattice potentials as an instrument in crystal chemistry. I. Theory and calculation 1(1997)6 cited
• → Ein neues Verfahren zur numerischen Berechnung des Madelung-Anteils der Gitterenergie ionischer Kristalle / A New Method for the Numerical Calculation of the Madelung Contribution of the Lattice Energy in Ionic Crystals(1997)3 cited