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[n]Sila-acenes (n=2-4): the Influence of Ring Size on the Properties
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نویسنده
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Ghiasi Hossein ,Ghiasi Reza
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منبع
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journal of applied chemical research - 2013 - دوره : 7 - شماره : 2 - صفحه:55 -65
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چکیده
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The structures and properties of [n]sila-acenes (n=2-4) were investigated by density functional theory method. the results of calculations were obtained at b3lyp/6-311g (d,p) level on model species. energetic criteria suggest that 2-1b (n=2), 3-1b (n=3), and 4-1b (n=4) isomers enjoy stabilization. by frontier orbital analysis, these systems are among the most stable of the family. also, calculations indicate the most stable isomers have the most first hyperpolarizability values. the aromaticity of all molecules has been studied by nucleusindependentchemical shift.
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کلیدواژه
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Sila-polyacenes ,DFT calculations ,Hyperpolarizability ,Nucleus-independent chemical (NICS).
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آدرس
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islamic azad university, Basic Science Faculty, Department of Chemistry, ایران, islamic azad university, Basic Science Faculty, Department of Chemistry, ایران
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پست الکترونیکی
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rghyasi@qdiau.ac.ir
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Authors
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