Abstract

Elham Shabanzadeh* and Roghieh Tarlani Bashiz

DOI : http://dx.doi.org/10.13005/ojc/310481

The drug delivery via multi wall nano tube has been studied using ab-initio and QM/MM methods. We have studied the solvent effects on the relative energies and dipole moment values and the structural properties of water, methanol and ethanol surrounding single-walled and multi walled carbon nanotube. In this study we investigated the polar solvents effects on MWCNT within the Onsager self - consistent reaction field (SCRF) model using a Hartree-Fock method 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. It is important to understand the energetic, stability dependent physical properties of armchair (m, n) carbon nanotube for specific molecules of -N=C=S group reacts.

SWCNT; DFT; Thermodynamic; NMR; MWNTs; antibiotics; -N=C=S group reacts

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