Dedicated to professor Mohammad Zaman Kassae SOLAR ENERGY ABSORPTION IN NORBORNAD IEN E- QUAD RICYCLANE SYSTEM THROUGH ELECTRON DONATING OR WITHDRAWING SUBSTITUENTS

摘要

An attempt is made to maximize the solar energy absorption in norbornadiene (1) — quadricyclane (2) system, through direct attachment of substituents at C1, C2 or C7 atoms of 1 ; calculating the corresponding energies at B3LYP/6-311++G~** level of theory. The electron donating and electron withdrawing substituents of 1_(n-X), attached at C2, were suitable for both solar absorption bands and solar energy storage. DFT calculations indicate that the solar absorption bands of 1_(2-X) were shifted to the visible spectrum region through the electron withdrawing substituents more than through electron donating substituents.