Steric effect studies on solar energy storage of norbornadiene-quadracyclane system: DFT calculations

Abstract

The aim of this research is to determine the possible solar energy storage in the norbornadiene (1) / quadricyclane (2) system, through involving steric effects on various position of carbon C1, C2 or C7 for 1 and 2; calculating the corresponding energies at B3LYP/6-311G** level of theory. The extent of the solar energy storage is the least for 11-i-Pr (-21.018), 12-t-Bu (-22.525) and 17-i-Pr (-17.753) when the bulk substituents (X) were occured at C1, C2 and C7, respectively.