Electron affinity of modified benzene

Driver, Nicholas; Jena, Purusottam

doi:10.1002/qua.25504

Title: Electron affinity of modified benzene

Journal Article · Thu Sep 28 00:00:00 EDT 2017 · International Journal of Quantum Chemistry

DOI:https://doi.org/10.1002/qua.25504· OSTI ID:1537623

^[1]; Jena, Purusottam ^[1]

Virginia Commonwealth University, Richmond, VA (United States)

Abstract The electron affinities of organic molecules obeying Hückel's rule of aromaticity are vanishingly small, if not negative. For example, benzene, a classic example of an aromatic molecule, has an electron affinity of −1.15 eV. Using density functional theory, we have systematically calculated the electron affinities and vertical detachment energies of C ₆ H ₆ by substituting H with halogen (F) and superhalogen (BO ₂ ) moieties, as well as replacing one of the C atoms with B. The ground state geometries were obtained by examining about 330 isomers. The electron affinities are found to steadily increase with these substitutions/replacements, even surpassing that of Cl, the element with the highest electron affinity in the periodic table, in the case of C ₅ BH(BO ₂ ) ₅ . In some special cases such as C ₆ H ₅ (BO ₂ ) the electron affinity and vertical detachment energy differ by as much as 5 eV, indicating substantial changes in the geometry as the electron is removed from the anion. We hope that the ability to change the negative electron affinity of C ₆ H ₆ to large positive values by substituting H and/or replacing C atom will motivate experimental studies.

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Research Organization:: Virginia Commonwealth Univ., Richmond, VA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); USDOE

Grant/Contract Number:: FG02-96ER45579; AC02-05CH11231; DE‐FG02‐96ER45579

OSTI ID:: 1537623

Alternate ID(s):: OSTI ID: 1416866

Journal Information:: International Journal of Quantum Chemistry, Vol. 118, Issue 4; ISSN 0020-7608

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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