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

Journal of Applied Chemical Research

مقاله 3، دوره 8، شماره 2، مرداد 2014، صفحه 29-36   

نوع مقاله: Research Paper

نویسندگان

Reza Ghiasi^* ؛ Hadi Bharifar؛ Simzar Hosseinzade؛ Mohammad Ail Zarinfard؛ Amir Hossein Hakimyoun

چکیده

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.

کلیدواژه‌ها

C26 molecule؛ C20B3N3 molecules؛ Density functional theory (DFT)؛ interaction energies