Topological relationship between electric quadrupole, hexadecapole moments, energy and Padmakar–Ivan index in armchair polyhex nanotubes TUVC6[2p,q]
محورهای موضوعی : Journal of Physical & Theoretical Chemistry
Majid Monajjemi
1
(-)
Esmat Mohammadinasab
2
(-)
Fatemeh Shafiei
3
(-)
کلید واژه: Padmakar-Ivan index, Armchair polyhex nanotubes, Graph theory, QSPR, Electric hexadecapole moment, Electric quadrupole moment,
چکیده مقاله :
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.
