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

الموضوعات :

Hossein Ghiasi ¹ , Reza Ghiasi ²

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تاريخ الإرسال : 04 الإثنين , صفر, 1437 تاريخ التأكيد : 04 الإثنين , صفر, 1437 تاريخ الإصدار : 21 الأربعاء , جمادى الثانية, 1434

الکلمات المفتاحية:

ملخص المقالة :

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.