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ABSTRACT:
SUBMITTER: Torres-Vega JJ
PROVIDER: S-EPMC4522180 | biostudies-literature | 2015 Jun
REPOSITORIES: biostudies-literature
Torres-Vega Juan J JJ Vásquez-Espinal Alejandro A Ruiz Lina L Fernández-Herrera María A MA Alvarez-Thon Luis L Merino Gabriel G Tiznado William W
ChemistryOpen 20150204 3
The electron delocalization of benzene (C6H6) and hexafluorobenzene (C6F6) was analyzed in terms of the induced magnetic field, nucleus-independent chemical shift (NICS), and ring current strength (RCS). The computed out-of-plane component of the induced magnetic field at a distance (r) greater than or equal to 1.0 Å above the ring center correlates well (R (2)>0.99) with the RCS value. According to these criteria, fluorination has two effects on the C6 skeleton; concomitantly, the resonant effe ...[more]