Design Carbon Nanotubes Drug Delivery to Transport Adrenaline Medication

摘要

Further improvements in speed, accuracy get by direct Theoretical analysis of molecular problems, have become very developed investigation by Computational tools and the underlying theoretical framework. Theoretical studies for calculating molecular structure parameters of Adrenaline, carbon nanotube and Adrenaline bond with carbon nanotube were performed using DFT. Based on B3LYP with 6-31(d) basis set was used to investigate the effect on the electronic was used to find the effect on the electronic structure, variation and thermochemistry properties. Furthermore, these interactions can be measured by using some properties such as electronegativity (£q), hardness (ƒØ ), ionization energy, absorbance, energy gap (Eg), thermal energy, Enthalpy and Gibbs free energy. The results of this work show Hardness decrease with increase the number of atoms. Adrenaline is less ionization potential and Adrenaline bond with carbon nanotube the highest ionization potential. Electronegativity from carbon nanotube higher than Adrenaline and Adrenaline bond with carbon nanotube. Absorbance of Adrenaline (C9H13NO3) from 1100 cm-1 bond for C-O cm-1 and N-O at 1200cm-1 high absorption and low transmittance. 3000-2850 cm-1 region due to C-H stretch, and type hybridization sp3. Adrenaline has big energy gap bigger than carbon nanotube and Adrenaline bonded with carbon nanotube. Described thermal energy, Enthalpy and Gibbs free energy. Thermal energy increase with increasing number of atoms.