Lattice energy of organic ionic crystals and its importance in analysis of features, behaviour and reactivity of solid-state systems

Abstract

A general approach to the theoretical evaluation of the crystal lattice energy of ionic substances, particularly those composed of monoatomic ions, is outlined in detail. Subsequently, the possibilities of theoretical prediction of the lattice energy of complex organic and inorganic ionic substances are discussed. Lastly, the importance of the lattice energy in examinations of the properties and behaviour of solid-state systems, is treated, together with the prospects of developing a model describing the kinetics of solid-state processes.Keywords: kinetics, lattice energy, solid-state systems General problemsThe crystal lattice energy (Ec) is the most important thermochemical characteristic accounting for the structure, properties and behaviour of solids. It is generally defined as the amount of energy which has to be supplied to transfer the species from the crystal lattice to the gaseous phase, where no interactions occur. This means that the crystal lattice energy reflects the magnitude of cohesive forces keeping the species in the solid phase, or in other words it determines the energy of interaction between the species in the solid phase.In the case of molecular crystals, where the species in the solid and gaseous phases are the same molecules, the lattice energy is simply the sublimation ener- John Wiley & Sons, Limited, ChichesterA k~d~r~ini l~i,'wdA R1Jdnnp~t

Crystal structure and lattice energetics of 10-methylacridinium halides

“…The crystal lattices of (1)-(3) are stabilized, similarly to those of other halides of nitrogen organic bases, 18,22 mainly as a result of strong electrostatic interactions between negatively charged halogen anions and positively charged 10methylacridinium cations. In 10-methylacridinium iodide, hydrogen atoms belonging to two different methyl groups and two hydrogen atoms attached to the acridine moiety contact the iodide anion ( Fig.…”

“…Crystal lattice energies (E c ) were calculated by summing the electrostatic (E el ), dispersive (E d ) and repulsive (E r ) contributions [16][17][18][19] In equations (2)- (4), N is the Avogadro number, e the elementary charge, ⑀ 0 the permittivity of free space, while Q i (Q j ) denotes the relative partial charges at atoms,…”

Combined X-ray Crystallographic, IR/Raman Spectroscopic, and Periodic DFT Investigations of New Multicomponent Crystalline Forms of Anthelmintic Drugs: A Case Study of Carbendazim Maleate

“…Moreover, this value depended on the DFT functional and the applied BSSE correction. Such large E latt values for multicomponent crystals of organic salts are known in the literature [95][96][97][98][99]. It should be noted that there is a special class of one-component crystals consisting of zwitterionic molecules, which are also characterized by large E latt values [33].…”

An Efficient Solid–Liquid Biphasic Solvent for CO2 Capture: Crystalline Powder Product and Low Heat Duty

“…The crystal lattice energy reflects the energy of interaction between the species in the solid phase. 40 The lattice energy can be calculated by subtracting the total energy of the global energy minimum from the total energy of the crystal structure. 41 Then the lattice energy of the main CO 2 products of AMP/PZ carbamate in different solvents (DME, Ethanol, NMP, sulfolane) can be determined by the sum of all molecular interactions, via the atom−atom potential method (Ewald summation), 42 which was simulation calculated by Materials Studio 8.0.…”