Abstract
In this research, the annulene molecule was selected as pi electron skeleton and the electron donor and acceptor groups were attached to it and their energetic, electronic properties, and optical properties were calculated. It was shown that these molecules have exothermic formation reaction which is the evidence of their stability. It was demonstrated that these substituents lowers the Eg of annulene and significantly increased its dipole moment especially for CN-AN-OLi and CF3-AN-OLi molecules. The UV-visible absorption of annulene drastically increased by the existence of these donor and acceptor groups. Improved visible absorption achieved for CN-AN-NHLi which the annulene molecule sandwiched between two -NHLi as highly electron donor and other –CN electron acceptor substituents.
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