Crystallographic Polymorphism of Pharmaceutics. A Quantum Chemical and Chemometric Treatment

In this work we discuss certain consideration for quantum chemical and chemometric assessing in the crystallographic polymorphism. It is aimed primarily at researchers in ‘Analytical chemistry’ and is designed to help readers’ understanding of the implications of the different quantum chemical theories in the chemical crystallography.The term ‘polymorphism’ reflects molecular ability to crystalize in more than one structure. Since, properties of polymorphs can vary, their quantification becomes an important task to manufacturing pharmaceutics. It affects packing properties via molar volume and crystal density; optical properties and refractive index; electrical and thermal properties; conductivity; hydroscopicity; other differences associated with thermodynamics; kinetics; surface and mechanical properties, and more. In order to make a complex prediction of correlation among ‘molecular structure’–‘electronic structure’–‘energetics’ using crystallographic and quantum chemical data it should be taken into consideration various polymorph modifications.