Calculation of Diamagnetic Susceptibility Tensors of Organic Crystals: From Coronene to Pharmaceutical Polymorphs.

ABSTRACT: Understanding why crystallization in strong magnetic fields can lead to new polymorphs requires methods to calculate the diamagnetic response of organic molecular crystals. We develop the calculation of the macroscopic diamagnetic susceptibility tensor, χcryst, for organic molecular crystals using periodic density functional methods. The crystal magnetic susceptibility tensor, χcryst, for all experimentally known polymorphs, and its molecular counterpart, χmol, are calculated for flexible pharmaceuticals such as carbamazepine, flufenamic acid, and chalcones, and rigid molecules, such as benzene, pyridine, acridine, anthracene, and coronene, whose molecular magnetic properties have been traditionally studied. A tensor addition method is developed to approximate the crystal diamagnetic susce

SUBMITTER: Guo R 

PROVIDER: S-EPMC7145345 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature