NCI: looking at solute/solvent interactions

Understanding solvation interactions is a key problem for many industrial fields: from pharmaceutical to material sciences. From quantum mechanical viewpoint, two main difficulties arise: firstly, takes place through weak (hydrogen bonds, van der Waals interactions), which are inherently difficult describe. Secondly, properties dynamic in nature, means proper statistical averaging required reproduce experimental properties. In this contribution, we dwell on the analysis of solutesolvent by averaged-NCI index, derived an MD averaged picture electron density system. Firstly, show how approach enables distinguish static vs labile and strong hydrogen bonds. Then, able characterize fact that strength bonds with water solvent remains similar upon branching aliphatic alcohols. On contrary large differences have been observed between alcohols phenol derivatives. This expected be useful derivation microscopic parameters solute/solvent interactions.