Understanding Non-covalent Interactions: A combined Experimental and Theoretical Approach

Non-covalent interactions play a very important role in several phenomena, such `as protein folding, drug-receptor binding, enzyme-substrate binding, crystal formation, and many others. One such type of non-covalent interaction is hydrogen bonding, which is known to influence the structure and dynamics of the system. In general, how a molecule will behave in a particular environment is directly related to the nature of the hydrogen bonds formed between the molecule of interest and its adjacent molecules. Usually, when a hydrogen bond is formed two types of chemical processes might take place depending on the nature of the environment: i) molecules may spontaneously aggregate, leading to self-assembly and (ii) molecules may undergo a proton transfer process. In this thesis, both the self-assembly and the proton transfer processes have been investigated in various molecular systems to examine the microscopic influence.