Gatti Carlo, Macchi Piero (2012), A guided tour through modern charge density analysis, in Macchi Piero, Gatti Carlo (ed.), Springer, Berlin, 1.
Farrugia LJ, Macchi P (2012), Bond Orders in Metal-Metal Interactions Through Electron Density Analysis, in
Structure and Bonding, 146, 127-158.
Macchi Piero (2012), Cryo-crystallography. Diffraction at low temperature and more, in
Topics in Current Chemistry, 33-68.
Macchi P, Burgi HB, Chimpri AS, Hauser J, Gal Z (2011), Low-energy contamination of Mo microsource X-ray radiation: analysis and solution of the problem, in
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 44, 763-771.
Gatti Carlo, Macchi Piero (2011),
Modern Charge Density Analysis, Springer, Dordrecht.
Tiana D, Francisco E, Blanco MA, Macchi P, Sironi A, Pendas AM (2011), Restoring orbital thinking from real space descriptions: bonding in classical and non-classical transition metal carbonyls, in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(11), 5068-5077.
Tiana D, Francisco E, Blanco MA, Macchi P, Sironi A, Pendas AM (2010), Bonding in Classical and Nonclassical Transition Metal Carbonyls: The Interacting Quantum Atoms Perspective, in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6(4), 1064-1074.
Peli G, Daghetta M, Macchi P, Sironi A, Garlaschelli L (2010), Four tetrairidium carbonyl clusters linked by six diphosphino ligands: synthesis and X-ray structure of [{Ir-4(CO)(9)}(4)(dppmb)(6)] (dppmb=1,4-bis(diphenylphosphinomethyl)benzene, in
DALTON TRANSACTIONS, 39(5), 1188-1190.
Cariati E, Ugo R, Santoro G, Tordin E, Sorace L, Caneschi A, Sironi A, Macchi P, Casati N (2010), Slow Relaxation of the Magnetization in Non-Linear Optical Active Layered Mixed Metal Oxalate Chains, in
INORGANIC CHEMISTRY, 49(23), 10894-10901.
Nunzi F, Fantacci S, Cariati E, Tordin E, Casati N, Macchi P (2010), Stabilization through p-dimethylaminobenzaldehyde of a new NLO-active phase of [E-4-(4-dimethylaminostyryl)-1-methylpyridinium] iodide: synthesis, structural characterization and theoretical investigation of its electronic properties, in
JOURNAL OF MATERIALS CHEMISTRY, 20(36), 7652-7660.
Farrugia LJ, Macchi P (2009), On the Interpretation of the Source Function, in
JOURNAL OF PHYSICAL CHEMISTRY A, 113(37), 10058-10067.
Macchi P (2009), Resonance Structures and Electron Density Analysis, in
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 48(32), 5793-5795.
Knowing the electron density distribution is fundamental for all chemistry. Chemical reactions, molecular properties as well as supramolecular assembly and material properties all depend on the distribution of electrons in the compound and, more specifically, in the chemical bonds or in the non-bonding regions.Progresses in the last decades allow nowadays very accurate determinations of the electron density distribution, even in molecules or solids containing heavy metal atoms and therefore many electrons. Both theoretical (mainly, ab initio molecular orbital calculations) and experimental (X-ray diffraction) techniques serve this purpose and are often complementary. The analysis of chemical bonding is a very important starting point to predict the behavior of a material. This is particularly relevant when a mixed character bonding is present, as often occurs in organometallic species. Indeed, much debate is still open on the nature of unusual ag-gregation between organic ligands and metal centers. For example, the degree of covalency, the peculiar genealogy of the chemical bonds to a transition metal and the degree of electron delocalization are usually matter of study and the electron density analysis has often solved the controversies. More recently, many theoretical progresses were made to use electron density distribution also for interpretation and quantification of intermolecular interactions. These studies found many applications in biomolecular chemistry, whereas less attention was paid so far to metal-organic coordination polymers. These species are very interesting because they can produce multidi-mensional infinite networks able to host, select and organize guest molecules carrying specific properties sometime combined with the framework electronic, optic or magnetic behavior. In this field, the accurate electron density distribution is fundamental to understand, for example, the interaction between the framework and the guest (therefore predicting the most efficient supramolecular organization) or to predict the actual property of the material. This project aims to use the huge potentiality of electron density analysis for interpretation of chemical bonding and supramolecular assembly as well as for prediction of properties in metal-organic molecular materials. X-ray single crystal diffraction, theoretical ab initio or semi empirical calculations will be used in combination.