Topological relationship between electric quadrupole, hexadecapole moments, energy and Padmakar–Ivan index in armchair polyhex nanotubes TUVC6[2p,q]

الموضوعات : Journal of Physical & Theoretical Chemistry

Majid Monajjemi ¹ , Esmat Mohammadinasab ² , Fatemeh Shafiei ³

1 - -
2 - -
3 - -

تاريخ الإرسال : 06 السبت , رجب, 1436 تاريخ التأكيد : 06 السبت , رجب, 1436 تاريخ الإصدار : 23 الجمعة , محرم, 1429

الکلمات المفتاحية: Padmakar-Ivan index, Armchair polyhex nanotubes, Graph theory, QSPR, Electric hexadecapole moment, Electric quadrupole moment,

ملخص المقالة :

The electric quadrupole, hexadecapole moments, energy (kJmol -1) for some armchair polyhex carbon nanotubes TUVC6[2p,q] are performed by Beck-Lee-Yang-Parr [B3LYP] on 3-21G basis set using the standard procedure indices GAUSSIAN 98, then the Padmakar-Ivan (PI) index of TUVC6[2p,q] nanotubes in the terms of their circumference (2p) and lengh (q) is calculated and the relationships between the Padmakar-Ivan index of TUVC6[2p,q] nanotubes with the above mentioned molecular properties is studied.