Premium
Electron affinity of modified benzene
Author(s) -
Driver Nicholas,
Jena Purusottam
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25504
Subject(s) - electron affinity (data page) , chemistry , benzene , affinities , molecule , halogen , atom (system on chip) , density functional theory , ion , electron , proton affinity , computational chemistry , aromaticity , crystallography , binding energy , stereochemistry , atomic physics , organic chemistry , physics , alkyl , protonation , quantum mechanics , computer science , embedded system
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.