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Full-Text Articles in Physical Sciences and Mathematics
Aromaticity Rules In The Development Of Negative Ions, Brandon Child
Aromaticity Rules In The Development Of Negative Ions, Brandon Child
Theses and Dissertations
Organic molecules are known for their stability due to aromaticity. Superhalogens, on the other hand, are highly reactive anions, whose electron affinity is larger than that of chlorine. This thesis, using first principles calculations, explores possible methods for creation of superhalogen aromatic molecules while attempting to also develop a fundamental understanding of the physical properties behind their creation. The first method studied uses anionic cyclopentadienyl and enhances its electron affinity through ligand substitution or ring annulation in combination with core substitutions. The second method studies the possibilities of using benzene, which has a negative electron affinity (EA), as a core …
Aromatic Superhalogens, Brandon Child, Santanab Giri, Scott Gronert, Puru Jena
Aromatic Superhalogens, Brandon Child, Santanab Giri, Scott Gronert, Puru Jena
Physics Publications
No organic molecules with electron affinities near or above those of halogens are known. We show for the first time that aromaticity rules can be used to design molecules with electron affinities far exceeding those of halogen atoms either by tailoring the ligands of cyclopentadienyl or by multiple benzo-annulations of cyclopentadienyl in conjunction with the substitution of CH groups with isoelectronic N atoms. Results based on density functional theory reveal that the electron affinities of some of these organic molecules can reach as high as 5.59 eV, thus opening the door to new class of superhalogens that contain neither a …