[n]Sila-acenes (n=2-4): The Influence of Ring Size on the Properties

Journal of Applied Chemical Research

مقاله 5، دوره 7، شماره 2، مرداد 2013، صفحه 55-65   

نوع مقاله: Research Paper

نویسندگان

Hossein Ghiasi؛ Reza Ghiasi^*

چکیده

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 nucleusindependent chemical shift.

کلیدواژه‌ها

Sila-polyacenes؛ DFT calculations؛ Hyperpolarizability؛ Nucleus-independent chemical (NICS)