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

Subject Areas : Journal of Physical & Theoretical Chemistry

Majid Monajjemi ¹ , Esmat Mohammadinasab ² , Fatemeh Shafiei ³

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Received: 2015-04-25 Accepted : 2015-04-25 Published : 2008-02-01

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

Abstract :

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.