Maximizing the Solar Energy Storage in water-soluble four-Substituted Norbornadiene-Quadricyclane System: DFT calculations

Nowadays find the reply to energy problems through the employment of the environmentally secure solar energy has received much attention [1]. The alteration of quadricyclane, 2, to norbornadiene, 1, leads to create heat energies. The 1 / 2 system is used for solar energy storage [2]. In this research, we studied the photochemical energy storage in the ground states of 1X / 2X system (X attached at both carbon atoms of C2=C3 and C5=C6 , Extend of the solar energy stored in this system is measured simply by calculating the energy differences, ΔYN-Q(Y=E, H and G) on four-substituted norbornadienes (1X) and quadricyclanes (2X), (X = -NH2, -OH, -H, -CONH2, -NO2) were calculated at B3LYP/6-311++G** level. The DFT calculations show that solar energy storage is increased when two electron donating and two electron withdrawing substituents (push-pull) were attached at both sides of double bonds C2=C3 and C5=C6. However, The ΔG(1x)-(2x), is the most when four electron donating substituents (push-push) were attached at two sides of double bonds C2=C3 and C5=C6. The results will be presented and discussed.