Theoretical investigations on some kekule hetero diradicaloids
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Abstract (EN)
In this study, the heteroatom effect on the anionic diradical (oid) structures investigated was firstly examined. Thus, it was evaluated which heteroatom (E=B or Al) (E'=N or P) affects the singlet-triplet and HOMO-LUMO energy differences and singlet diradical character. Subsequently, the electronic effects of electron-withdrawing and electron-donating substituents on the E (B or Al) atom on the targeted systems were investigated. As a result of all calculations, we tried to determine which of the structures we examined can be used as semiconductors and their potential for use in some devices is evaluated and reported.
Author
Emel Erkal
How to Cite
Emel Erkal (Master Thesis). Theoretical investigations on some kekule hetero diradicaloids, 2024, Aksaray University.
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