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Cover Image, Volume 37, Issue 28
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24492
Subject(s) - cover (algebra) , biphenyl , substituent , chemistry , computer science , stereochemistry , organic chemistry , mechanical engineering , engineering
On page 2508 (DOI: 10.1002/jcc.24476 ), Steven Kirk, Samantha Jenkins, and co‐workers use the Quantum Theory of Atoms in Molecules (QTAIM) to quantify the effect of torsion on substituted biphenyl molecules. They find that local properties can be related to measures traditionally connected to experimental data, such as Hammett constants. Hammett constants found by QTAIM are in good agreement with those found experimentally. In addition, Hammett substituent contestants were tabulated for seven new biphenyl substituents.