Prediction of Crystal Structure of c-HBC via Computational Study

Abstract

Prediction of crystal structure is the most important in crystallization and material science. Crystalline materials are widely used in many industries, including pharmaceuticals, pesticides, pigments, dyes, explosives and specialty chemicals. Depending on the polymorphs, the properties of material may be different such as bioavailability, solubility, morphology, vapor pressure, density, color, and shock sensitivity. In this research, we predict the potential polymorphs of c-HBC directly from the molecular structure. This method finds the lowest level of lattice energy which is energetically favorable based on possible packing arrangement in all reasonable space group using rigid body approximation of the c-HBC molecule. The potential crystalline structures were further be optimized using DFT calculation. After that, the verification process was performed to compare experimental XRD patterns or morphology. Thus, we confirmed the polymorph I and revised the polymorph II and II’ which already published in paper.