Effect of substituents and hydrogen bonding on the energy storage capacity of Norbornadiene-Quadricyclane system: A computational study

Abstract

The present thesis focuses on the modelling of the photoactive molecules which can be used in solar thermal fuels efficiently. All the molecules are modelled using Gaussview and calculations are carried out using density functional theory with B3LYP/GD3 basis set & 6 311G(d,p) as basis function. The norbornadiene on irradiation with light converts into its photo isomer quadricyclane which is the photoswitch material used in the molecular solar thermal energy storage. For norbornadiene-quadricyclane system, storage energy comes out to be 96 kJ/mol and the molecule absorbs in ultraviolet region. Norbornadiene-quadricyclane are substituted with electron donating and electron donating groups to increase the absorption range of norbornadiene and its storage energy. The H-bonding interaction and other thermodynamic properties of the monosubstituted norbornadiene- quadricyclane dimer are also studied.