INVESTIGATION OF HALOGEN BONDING BY EXPERIMENTAL CHARGE DENSITY STUDIES AND THEORETICAL METHODS

In this thesis the results obtained during the three years of doctorate (2015-2018) will be illustrated. Although several different computational and crystallographic techniques have been exploited throughout my research activity, almost all projects were linked by a common thread: halogen bond (XB), a non-covalent interaction the nature of which will be briefly illustrated in the introduction section of the thesis together with a brief description of the state of art of the research on this interaction. Among XB project present in my PhD thesis, it is worth mentioning the presence of an experimental and theoretical charge density study of crystals containing XB interacting molecules, the development of a new method to treat chlorine XB by means of classical force field and a valence bond study of bromine XB. Beside halogen bonding, a brand new method (the X-Ray Constrained Spin-Coupled, XCSC) has been developed in the framework of quantum crystallography.