Modeling Investigation of Dielectric Constant Effect on NMR and IR Properties of C48 as a Single Walled Carbon Nanotube

Subject Areas : Journal of Physical & Theoretical Chemistry

S. M. Sadat Choobeh ¹ , F. Mollaamin ²

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Received: 2015-05-31 Accepted : 2015-05-31 Published : 2012-01-01

Keywords: Carbon nanotube, Modeling, NMR, IR, DPI, Solvent,

Abstract :

A cluster model for active site of nanotube (C48) was presented and investigated the geometricstructure and thermochemical parameters. Quantum-mechanical calculations were performed at theHF / 510-30, 6-310, 6-3 IG• and 6-310" levels of theory in the gas phase and three solvents atfour temperatures. Also, nuclear shielding parameters of the active site of nanotube have been takeninto account using GIAO method at the HF / STO-3G,6-310,6-310* and 6-310" levels of theory inthe gas phase and in different solvents such as water, methanol, ethanol. The results were revealedthat the NMR chemical shielding parameters are strongly affected by inducing different solventmedia. According to these theoretical results of energy values, some important relationships havebeen found between the dielectric constant and structural stability of active site of nanotube.