Abstract

Soudeh Safari_, Mohammad Mahmoodi Hashemi

DOI : http://dx.doi.org/10.13005/ojc/310225

In this research, we have studied of thymine dimer binding on the relative energies and dipole moment values and the structural properties of solvent effect (water, methanol and ethanol) surrounding single-walled and multi walled carbon nanotube, by using QM/MM simulation, those calculations have carried out with the Gaussian and Hyper Chem package. In this study we investigated the polar solvents effects on SWCNT within the Onsager self - consistent reaction field (SCRF) model using a Hartree-Fockmethod and the temperature effect on the stability of SWCNT in various. Because some of the Physicochemical parameters related to structural properties of SWCNT, we used different force fields to determine energy and other types of geometrical parameters, on the particular SWCNT, Because of the differences among force fields, the energy of a molecule calculated using two different force fields will not be the same. It is important to understand the energetic, stability dependent physical properties of armchair (m, n) carbon nanotube. In this study, the difference in force fields illustrated by comparing the calculated energies by using force fields such as AMBER ,MM+, and BIO+ .The quantum Mechanics calculations were carried out with the GAUSSIAN 98 program based on density functional theory (DFT) at the B1LYP/6-31G* level. Normal Mode Analysis is an important tool for studying the structure and dynamics of Nano-sized systems. The vibrational frequencies obtained can be used to relate observed spectra to the details of the molecular structure, dynamics and other thermodynamic properties.

SWCNT; DFT; Thymine Dimer; NMR

[ View HTML Full Text]