Revisiting Aromaticity and Chemical Bonding of Fluorinated Benzene Derivatives
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چکیده
منابع مشابه
Revisiting Aromaticity and Chemical Bonding of Fluorinated Benzene Derivatives
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. Accordi...
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The degree of aromaticity of mono-substituted derivatives of benzene has beeninvestigated using a new index based on electric field gradient index, by using two mechanicalquantum methods with Gaussian 03. Two different basis sets have applied to study and theresults compared. This strategy has demonstrated that, due to violation of symmetry in have pisystems,how the degree of aromaticity can ha...
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ژورنال
عنوان ژورنال: ChemistryOpen
سال: 2015
ISSN: 2191-1363
DOI: 10.1002/open.201402110