Theoretical study of 5-aminolevulinic acid with carbon nanotubes

Academic Thesis for Master's Degree

Field: Organic Chemistry

1-1) Introduction

Today, nanotechnology[1] is an attractive subject that, due to the special properties and practical potential of these materials, according to scientists, It has attracted artisans and even ordinary people. Considering the wide applications of carbon nanotubes, the methods of mass production of this class of materials are extremely important. The increasing growth and development of science has proven the capabilities and benefits of using these materials in different parts of life. Although the discovery of carbon nanotubes [2] was accidental, it has caused a revolution in technology. It is expected that carbon nanotubes will become widespread in the future, just as the technology related to silicon is of interest now. Choosing the optimal production method is not an easy matter because there are many quantitative and qualitative criteria for this choice, which makes it somewhat difficult to compare them with each other. However, the method that has attracted the attention of scientists today is the chemical vapor deposition method. Another thing that is very important for researchers is to find the applications of CNTs in different fields and according to their special properties. Among these cases, the use of these materials in medical science. Metabolism occurs at the molecular and cellular level. Although it seems that human knowledge about these complex processes increases every year, but still these processes are not fully understood so that diseases can be diagnosed in the very early stages of their formation and effectively prevented or treated. In current medical methods, the treatment starts when the disease is completely revealed and its definitive symptoms have appeared. In many cases, treatment is not possible because the disease spreads throughout the body and causes serious damage to the body's internal regeneration system. In addition, a large number of patients suffer from the side effects of drugs and some die as a result. Also, it is not possible to prescribe many medicinal agents to patients due to their insolubility and the lack of suitable formulations. Currently, there are many expectations regarding the effects of nanotechnology in the medical sector. With the help of improved biochip tools, new and effective drugs will be discovered and developed. For example, complex biocompatible chips that are covered with membrane parts or living cells can accelerate the research and testing of new medicinal agents and contribute to the progress of discovering new markers for the diagnosis of specific diseases and molecular and metabolic failures. In particular, functional nanomaterials form the interface between living matter and technical tools

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1-2) Nanotechnology

Nanotechnology or nanotechnology is a field of applied knowledge and technology that covers a wide range of sciences. Its main topic is the containment of matter or devices with dimensions less than one micrometer, usually around 1 to 100 nanometers. In fact, nanotechnology is the understanding and application of new properties of materials and systems in these dimensions, which show new physical effects mainly influenced by the dominance of quantum properties over classical properties. Nanotechnology is an interdisciplinary knowledge and is related to fields such as medicine, pharmacy and drug design, veterinary medicine, biology, applied physics, materials engineering, semiconductor devices, supramolecular chemistry, and even mechanical engineering, electrical engineering, and chemical engineering. Nano is a Greek word that means small and means one billionth or 9-10 of a quantity. Because an atom is approximately 10 nanometers, this term is used for the general study of atomic and molecular particles. Nanotechnology is the study of particles at the atomic scale to control them. The main goal of most nanotechnology research is to form new compounds or to make changes in existing materials.

1-3) History of nanotechnology

In 1991, a scientist named Sumio Iijima[3] (from NEC, Japan) discovered and produced another structure of carbon completely by chance.According to its shape, the manufactured product was called carbon nanotube. In a carbon nanotube, carbon atoms are arranged in a cylindrical structure. The arrangement of carbon atoms in the wall of this cylindrical structure is exactly the same as the arrangement of carbon in graphite sheets. When graphite sheets are twisted together, they form carbon nanotubes. In fact, carbon nanotube is graphite that is in the form of a tube at the nano scale [1]. In nanotechnology, the first effect of reducing the size of particles is increasing the surface area. The increase in the ratio of the surface to the volume of nanoparticles causes the atoms located on the surface to have a much greater effect on the physical properties of the particles than the atoms inside the volume of the particles. This feature greatly increases the reactivity of nanoparticles. In addition, the increase in the surface area of ??particles changes the surface pressure and leads to a change in the distance between particles or the distance between atoms of particles.

1-4) Carbon nanotubes

Carbon is one of the amazing elements of nature and its numerous applications in human life confirm this point well. For example, steel, as one of the most important engineering alloys, is obtained from the dissolution of about two percent of carbon in iron, and by changing the percentage of carbon (in the amount of only a few hundred percent), all kinds of steel can be obtained. "Organic chemistry" is also a science that examines compounds containing "carbon" and "hydrogen" and polymer engineering is based only on the element carbon. Graphite, diamond, nanotubes and buckyballs are different forms of carbon found in nature. All four are in solid form and in their structure, carbon atoms are placed next to each other in a completely regular manner. The pure carbon element is found in nature in two forms, graphite is the dominant type and diamond is the other type. Graphite, which is a very soft material, has a basic crystal lattice in which carbon atoms form a hexagonal lattice. In this case, there are six carbon atoms in the basal planes. The type of atomic bond in this crystal network is van der Waals (between the plates) and covalent (between the carbon atoms in each plate), as a result of this transformation of the bonds, the connection between the basal plates is weakened and the famous properties of this material (such as softness, etc.) appear [2].

Abstract

The application of nanotechnology is evolving and developing in chemistry, physics, electronics and computers. In the meantime, research on medical applications of nanotechnology has been increased in recent years due to the ability of this science for treating specific diseases and producing new drugs. Nanotube ability for transferring drugs depends on its diameter and the orientation of the incoming molecules. In this study, Boron phosphide, Boron nitride, carbon nanotubes and with the Chirality of (7,0), (8,0) and (5,5) and drug molecules 5-Aminolevulinic Acid and Glycine were drawn through "Nanotube modeler" Software and were optimized by the method of DFT/B3LYP, Basis function 6-31G(d) and using Gaussian software 09. Optimized structures were created by putting the drug molecules onto the nanotubes. Finally, some studies were conducted on the bond length, bond angles, atomic charges, dipole moment, gap between HOMO and LUMO, bond energies, ionization potential, hardness, softness, electron affinity and chemical potential of drug molecules before and after placing onto the nanotubes. A number of optimal structures using this method have shown good conductivity and chemical absorption than using free state of drugs.