Quantum chemical simulations of crystalline organic and metallorganic materials

Crystal structures are determined by X-ray diffraction techniques (like single crystal or powder diffraction) but they can also be predicted or simulated through theoretical calculations, with periodic boundary conditions. The goal of this research is unveiling the molecular and supramolecular bonding mechanisms that rule the build up of these structures, and understanding the atomic/molecular origin of crystalline properties. The investigated compounds are organic or organometallic molecules or coordination polymers. The latter are synthesized by solvothermal methods and structurally characterized by diffraction methods. The materials functionalities which are investigated are linked to optoelectronic, magnetic, adsorption properties.

Principal investigator: Prof. Antonino Famulari; Prof. Piero Macchi
PhD student(s): Simona Sorbara
Main collaborators: Dr. Valentina Colombo (Univ. Milano)

Recent research work

Racioppi, S.; Della Pergola, R.; Colombo, V.; Sironi, A.; Macchi, P.(*) J. Phys. Chem. A, 2018,122, 5004–5015. (pdf)
Electron Density Analysis of Metal Clusters with Semi-Interstitial Main Group Atoms. Chemical Bonding in [Co6X(CO)16] Species

Meixner,P.; Batke, K.; Fischer, A.; Schmitz, D.; Eickerling, G.; Kalter, M.; Ruhland, K.; Eichele, K.; Barquera-Lozada, J. E.; Casati, N. P. M.; Montisci, F. Macchi, P.; Scherer, W. J. Phys. Chem. A, 2017, 121, 7219–7235 (pdf)
J(Si,H) Coupling Constants of Activated Si–H Bonds

Della Pergola,R.; Sironi,A.; Colombo, V.; Garlaschelli, L.; Racioppi, S.; Sironi, A.; Macchi, P.(*) J. Organomet. Chem. 2017, 849-850, 130-136 (pdf)
Periodical trends in [Co6E(CO)16] clusters: structural, synthetic and energy changes produced by substitution of P with As.

Dos Santos, L. H. R.; Macchi, P.(*) Crystals, 2016, 6, 43, (pdf)
The Role of Hydrogen Bond in Designing Molecular Optical Materials

Ersnt M.; Dos Santos, L. H. R.; Macchi, P.(*) CrystEngComm 2016, 18, 7339-7346 (pdf).
Optical properties of metal organic networks from distributed atomic polarizabilities

Alemany, P.; Canadell, E.; Geng, Y.; Hauser, J.; Macchi, P.; Krämer, K.; Decurtins, S.; Liu S-X. ChemPhysChem 2015, 16, 1361-1365 (pdf)
Exploring the Electronic Structure of an Organic Semiconductor Based on a Compactly Fused Electron Donor-Acceptor Molecule