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

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