Abstract
AbstractWe establish a structure–property relation for the system having a cyclooctatetraene (COT) ring fused with four five‐membered heterocyclic rings. The two five‐membered heterocycles selected are furan and selenophene and their fused structure with COT is known as cyclooctatetrafuran (COF) and cyclooctatetraselenophene (COSe), respectively. We found 15 geometrical isomers of each COF and COSe and their structural stability and optoelectronic properties have been evaluated by quantum chemical simulations. The density functional theory (DFT) and time‐dependent DFT simulations were employed for a systematic review of all isomers. Electronic excitations, hole reorganization energies, electron reorganization energies, ionization potentials, and electron affinities, of all the isomers, were reported. Based on our comparative study, it is shown that one of the isomers is suggested as a better charge transport material.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
