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dft study of aromatization on azo-linked cyclopentadienides
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نویسنده
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moayeri m. ,nikpassand m.
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منبع
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progress in color, colorants and coatings - 2021 - دوره : 14 - شماره : 1 - صفحه:13 -26
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چکیده
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The aromatic behavior of the azo-linked cyclopentadienide derivatives have been revealed in various natural compounds. in tthis research, density functional theory (dft) calculations at the b3lyp level are used to optimize the geometry of the compounds. in addition, we were interested in the evaluation of the aromaticity of the selected compounds using nucleus independent chemical shifts nics (0), nics (0.5), nics (1), nics (1.5) and nics (2), bond lengths and bond angles.
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کلیدواژه
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cyclopentadienide; dft; nucleus independent chemical shift; aromaticity
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آدرس
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islamic azad university, rasht branch, department of chemistry, iran, islamic azad university, rasht branch, department of chemistry, iran
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پست الکترونیکی
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nikpassand@iaurasht.ac.ir
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Authors
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