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Cover Image, Volume 117, Issue 14
Publication year - 2017
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.25262
Subject(s) - aromaticity , cover (algebra) , benzene , ring (chemistry) , intramolecular force , hydrogen bond , physics , volume (thermodynamics) , chemistry , crystallography , computer science , thermodynamics , quantum mechanics , molecule , organic chemistry , engineering , mechanical engineering
Magnetically‐induced current densities are used to investigate the modifications of aromaticity when OH groups are substituted to H atoms in benzene. In e25382, Luis Alvarez‐Thon and Liliana Mammino explain that aromaticity depends on the number of OH groups, as well as on their positions. The modulus of the current density in hydroxybenzenes highlights the connections in the intramolecular hydrogen bonds, when present. These results provide a better understanding of the effect of substituents on the aromaticity of the benzene ring, and also of the ability of current density maps to detect even comparatively weak hydrogen bonds. (DOI: 10.1002/qua.25382 )