6533b856fe1ef96bd12b25e7
RESEARCH PRODUCT
Prediction of Solid Solution Formation among Chemically Similar Molecules Using Calculation of Lattice and Intermolecular Interaction Energy
Agris BērziņšKristaps Saršu̅nssubject
Materials scienceMechanical Engineeringlaw.inventionchemistry.chemical_compoundchemistryMechanics of MaterialsChemical physicsIntermolecular interactionlawLattice (order)Nitrobenzoic acidMoleculeGeneral Materials ScienceCrystallizationSolid solutiondescription
Several 2-substituted 4-nitrobenzoic acid (NBA) derivatives such as 2-chloro-4-nitrobenzoic acid (2C4NBA), 2-methyl-4-nitrobenzoic acid (2CH34NBA) and 2-hydroxy-4-nitrobenzoic acid (2OH4NBA) were selected as model compounds because of their availability and chemically similar structures, in which the different group/atom (R) does not significantly affect the dominant intermolecular interactions – hydrogen bonds formed by the carboxylic group [1]. Quantum chemical calculations of lattice and intermolecular interaction energy were carried out to identify possible factors, which could be, used in prediction of the formation of solid solutions (SS) in binary systems of chemically similar molecules, in this case - various nitrobenzoic acid derivatives. Meanwhile, crystallization experiments were used to determine the experimental information about formation of solid solutions. The obtained crystalline phases were characterized by combined use of powder X-ray diffraction (XRPD) and differential scanning calorimetry/thermogravimetry (DSC/TG) [2].
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-06-01 | Key Engineering Materials |