Nanofullerene Research Paper

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COMPUTATIONAL STUDY OF ELECTRONIC, OPTICAL PROPERTIES OF NICOTINE ON FULLERENE AS A MEDICINE NANO CARRIER S. DHEIVAMALAR [a] L.SUGI [a*] aDEPARTMENT OF PHYSICS aGOVERNMENT ARTS COLLEGE FOR WOMEN, (AUTONOMOUS) PUDUKKOTTAI. a*DEPARTMENT OF PHYSICS a*GOVERNMENT ARTS COLLEGE FOR WOMEN, (AUTONOMOUS) PUDUKKOTTAI. Abstract In recent years, computational study of electronic, optical properties of nicotine on fullerene as a medicine nano carrier compounds. On this basis, Quantum mechanical calculations have been done and the effect of the nicotine compound in structure of Nanofullerene C12 was studied. Density Functional Theory (DFT) can be used to calculate an accurate electronic structure, HOMO and LUMO energies, Mulliken charge of atoms, and finally…show more content…
The 0.3% to 5% of the tobacco, dried plant is made by nicotine and is effectively on neural system which is used in many insecticides. Nicotine was obtained from tobacco for the first time in 1828 by a German chemist [1, 2]. Melsen obtained its chemical formula experimentally in 1843 [3] and nicotine was processed for the first time in the laboratory in 1893 [4]. Nicotine is a biological stimulus in smaller sizes and causes addiction and many mental characteristics of tobacco smoke [5, 6]. This chemical material has a molecular formula of C10H14N2 and its chemical name is 3-[(2S)-1- methylpyrrolidin-2-yl] pyridine. This compound had different chemical and medical effects such as increased sobriety, memory, and activity, but it results in heartbeat, blood pressure and decreased appetite in larger sizes. This action causes interesting medicinal properties which increase rate of such characters by adding nano properties of this structure [7-9]. Extensive HF and DFT calculations on fullerene isomers of C12 and their derivatives have been performed. Relative stabilities of possible isomers of fullerene and the reaction reactivity of the most stable fullerene toward the addition of nicotine have been explored. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and…show more content…
The computationally predicted various possible conformers are shown in Fig.1. The optimized molecular structure with the numbering of atoms of the title compound is shown in Fig.2. The most optimized structural parameters were also calculated by HF/ B3LYP have depicted in Table 1. Quantum chemical calculation was used for NFN to carry out the optimized geometry with the Gaussian 03W program [10] using the B3LYP and HF functional [11, 12] supplemented with standard 3-21G* basis set. Density Functional Theory (DFT) can be used to calculate an accurate electronic structure, HOMO and LUMO energies, Mulliken charge of atoms, energetic orbital levels, global hardness, chemical potential and electrophilicity of systems, and finally chemical, physical properties of fullerene and fullerene derivatives. Delocalization of electron density between the filled (bond or lone pair) Lewis type NBOs and empty anti-bonding non-Lewis NBOs calculated by NBO (Natural Bond Orbital) analyzing by B3LYP/3-21G*
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