Title of article :
[n]Sila-acenes (n=2-4): The Influence of Ring Size on the Properties
Author/Authors :
Ghiasi, Hossein Department of Chemistry - Basic Science Faculty - East Tehran Branch, Islamic Azad University, Tehran , Ghiasi, Reza Department of Chemistry - Basic Science Faculty - East Tehran Branch, Islamic Azad University, Tehran
Abstract :
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.
Keywords :
Sila-polyacenes , DFT calculations , Hyperpolarizability , Nucleus-independent chemical (NICS)
