Molecules, Vol. 28, Pages 4509: Mathematical Geometry and Groups for Low-Symmetry Metal Complex Systems

Molecules, Vol. 28, Pages 4509: Mathematical Geometry and Groups for Low-Symmetry Metal Complex Systems

Molecules doi: 10.3390/molecules28114509

Authors: Takashiro Akitsu

Since chemistry, materials science, and crystallography deal with three-dimensional structures, they use mathematics such as geometry and symmetry. In recent years, the application of topology and mathematics to material design has yielded remarkable results. It can also be seen that differential geometry has been applied to various fields of chemistry for a relatively long time. There is also the possibility of using new mathematics, such as the crystal structure database, which represents big data, for computational chemistry (Hirshfeld surface analysis). On the other hand, group theory (space group and point group) is useful for crystal structures, including determining their electronic properties and the symmetries of molecules with relatively high symmetry. However, these strengths are not exhibited in the low-symmetry molecules that are actually handled. A new use of mathematics for chemical research is required that is suitable for the age when computational chemistry and artificial intelligence can be used.