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

الموضوعات :

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

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تاريخ الإرسال : 02 السبت , صفر, 1437 تاريخ التأكيد : 02 السبت , صفر, 1437 تاريخ الإصدار : 02 الخميس , رجب, 1435

الکلمات المفتاحية:

ملخص المقالة :

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.