Molecular magnetic properties and properties of magnetically induced current densities

Abstract

This thesis aims to study magnetic properties and current densities of molecules exposed to magnetic fields using the fully numerical Gauge, Including Magnetically Induced Currents method that has been developed by the Helsinki group and their collaborators. The magnetically induced current density has been studied for molecules like benzene and cyclopentadienyl anion, which are aromatic and cyclobutadiene, which is antiaromatic. Ring-current pathways have been calculated for caffeine by numerically integrating the strength of the current density flowing through-plane intersecting chemical bonds of the molecular rings. The current densities of two isomers of cyclic C2B2NH5 have also been investigated. The paratropic and diatropic contributions to the current densities were identified and separated using a novel computational method developed in Helsinki. A method for analyzing spatial contributions to the nuclear magnetic shielding has been developed and applied to benzene as a test case. The approach has been used in studies on CH4, CF4, CH3- and CF3-.