The Stability and Properties of Mn+@ C26-2nBnNn(M= alkaline and earth alkaline metals; n=0, 3) Complexes for Synthesis Application

محورهای موضوعی : پلیمر

Reza Ghiasi ¹ ()
Hadi Bharifar ² ()
Simzar Hosseinzade ³ ()
Mohammad Ail Zarinfard ⁴ ()
Amir Hossein Hakimyoun ⁵ ()

تاریخ دریافت : 1394/08/23 تاریخ پذیرش : 1394/08/23 تاریخ انتشار : 1393/02/11

کلید واژه:

چکیده مقاله :

The structural and electronic properties of C24-2nBn Nn and M@ C24-2nBn Nn (M= alkaline and earth alkaline metals; n=3 and 6) molecules are studied using the Density Functional Theory (DFT). It was found that the most interaction is in M@ C24-2nBn Nn complexes (M=Be, Mg; n=3 and 6). The negative nucleus-independent chemical shifts confirm that C24-2nBn Nn (n=3 and 6) cages exhibit aromatic characteristics. The molecular analysis reveals a linear correlation between isotropic polarizability values and HOMO-LUMO gaps energies in stable complexes.