THE CRYSTAL PACKING OF ORGANIC SMALL MOLECULES. A.Gavezzotti, Dipartimento di Chimica Strutturale e Stereochimica Inorganica, Universita' di Milano, Milano, Italy

An overview of the structural and thermodynamic aspects of the crystal packing of organic small molecules (up to 100 atoms) will be given, along the following lines. 1) Geometry: correlations between molecular structure and crystal structure descriptors; long-range order and space group symmetry. 2) Energies: atom-atom potentials, and their optimization for molecular crystals using structural and thermodynamic data; thermodynamics of sublimation and melting. 3) Studies of intermolecular recognition at the elementary molecular level: computer simulation and possible relevance to crystal nucleation. 4) Computer generation of crystal structures, and their energy ordering; polymorphism. 5) Crystal structure prediction assisted by partial diffraction data; why the need for well grown single crystals will be reduced in the near future. 6) Kinetic and thermodynamic obstacles preventing the completely ab initiodetermination of organic crystal structures by computer simulations.

Related literature

* Gavezzotti, A. PROMET(5): A Program for the Generation of Possible Crystal Structures from the Molecular Structure of Organic Compounds, Mark 5 version, University of Milano, 1995 (available from the author upon request). See also: Gavezzotti, A., J. Am. Chem. Soc. 1991,113,4622; Williams, D.E., PCK83, QCPE Program 548, Chemistry Department, Indiana University, Bloomington, 1983.

* Gavezzotti, A.; Filippini, G. J. Phys. Chem. 1994,98,4831.

* Filippini, G.; Gavezzotti, A. J.Am. Chem. Soc. 1995,117,12299.

* Gavezzotti, A. Acc. Chem. Res. 1994,27,309.

* Gavezzotti, A. J. Chem. Soc. Perkin 2, 1995,1399.