Theoretical investigation on the aromaticity of mono-substituted benzene derivatives by using cyclic reference

Journal of Physical Chemistry & Eleectrochemistry

مقاله 2، دوره 2، شماره 1، فروردین و اردیبهشت 2014، صفحه 72-77   

نوع مقاله: Research Paper

تاریخ دریافت: 20 مهر 1392،  تاریخ پذیرش: 20 مهر 1392 

چکیده

The degree of aromaticity of mono-substituted derivatives of benzene has been
investigated using a new index based on electric field gradient index, by using two mechanical
quantum methods with Gaussian 03. Two different basis sets have applied to study and the
results compared. This strategy has demonstrated that, due to violation of symmetry in have pisystems,
how the degree of aromaticity can have been changed. A comparison of the values of
our aromaticity index with other indices reveals a good correlation for these compounds

کلیدواژه‌ها

Mono-substituted benzene؛ Electrostatic Field Gradient؛ EFG؛ Aromaticity