Abstract
In recent years, many studies have been done on the structure of fullerene as 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, energetic orbital levels, global hardness, chemical potential and electrophilicity of systems, and finally chemical, physical properties of fullerene and fullerene derivatives. Theoretical calculations such as Natural Bond Orbital (NBO) are very important to understand the pathways of electron transfer in assemblies. Consequently, the obtained results showed that energy orbital levels decreased considerably by linking structure of Nanofullerene to the structure of Nicotine. The intramolecular interaction is formed by the orbital overlap between C-C, C-N, C-H anti bonding orbital which results an intermolecular charge transfer (ICT) from a Lewis valence orbital (donor), with a decreasing of its occupancy, to a non-Lewis orbital (acceptor). The interacting effect is also discussed in terms of the change in the C-C bond lengths, net atomic charge distribution, total dipole moment. The obtained results indicate that the C-C distances are enlarged interaction. Furthermore, there is a complete change in the net atomic charge distribution, as well as a corresponding increase in the value of the total dipole moment. On the basis of fully optimized ground-state structure, TDDFT//B3LYP/3-21G* calculations have been performed to determine the low-lying excited states of nanofullerene interacting with nicotine (NFN).
Highlights
Nicotine is a nitrogen organic compound which is mostly found in plants such as tobacco and rarely found in tomato, potato, eggplant and green pepper
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
The dipole moment of Nicotine is higher than the dipole moment of nanofullerene interacting with nicotine (NFN)
Summary
Nicotine is a nitrogen organic compound which is mostly found in plants such as tobacco and rarely found in tomato, potato, eggplant and green pepper. 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]. The interacting effect is discussed in terms of the change in the C-C bond lengths, net atomic charge distribution and total dipole moment
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.