Premium
Cover Image, Volume 118, Issue 4
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25574
Subject(s) - cover (algebra) , benzene , computer science , electron affinity (data page) , volume (thermodynamics) , chemistry , molecule , physics , computational chemistry , crystallography , quantum mechanics , organic chemistry , engineering , mechanical engineering
Pictured on the cover is an organic superhalogen molecule designed by Nicholas Driver and Purusottam Jena using density functional theory and Huckel's rule of aromaticity. The authors demonstrate in article e25504 that ligand engineering is an efficient method to achieve this objective. In particular, a benzene molecule with one of the C atoms replaced by B and five of the H atoms replaced by BO 2 led to a superhalogen with an electron affinity of 3.93 eV, while the electron affinity of benzene is –1.15 eV. (DOI: 10.1002/qua.25504 )