THE INTERACTION BETWEEN DOPAMINE AND CARBON NANOTUBE: A DFT AND NBO APPROACH

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HESABI M.

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

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Journal: JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY Year:2012 | Volume:8 | Issue:4 Page(s): 261-265

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Title

THE INTERACTION BETWEEN DOPAMINE AND CARBON NANOTUBE: A DFT AND NBO APPROACH

Author(s)

HESABI M. | Issue Writer Certificate

Keywords

NANOTUBEQ2

DOPAMINEQ1

NBOQ2

DFTQ2

HOMO- LUMO GAPQ2

Abstract

The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations based method B3LYP/6-31G were carried out to study the interaction of DOPAMINE with carbon NANOTUBE. The NANOTUBE used in this study, includes 60 C atoms (6, 6) type. Relative and formation energies of compounds, Muliken charges, occupancy, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), the HOMO-LUMO band gap and the electronic chemical potential (m) were calculated. The NBO analysis showed there is a hyperconjugative interaction between Oxygen and Nitrogen lone-pair electrons of DOPAMINE and s* or p* orbitals of carbon atom of NANOTUBE. Results indicated that the composite between NANOTUBEs and the Ncentered DOPAMINE is more stable than O1-centered DOPAMINE and both of them are stable than the single agent.

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APA: Copy

HESABI, M.. (2012). THE INTERACTION BETWEEN DOPAMINE AND CARBON NANOTUBE: A DFT AND NBO APPROACH. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 8(4), 261-265. SID. https://sid.ir/paper/207732/en

Vancouver: Copy

HESABI M.. THE INTERACTION BETWEEN DOPAMINE AND CARBON NANOTUBE: A DFT AND NBO APPROACH. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2012;8(4):261-265. Available from: https://sid.ir/paper/207732/en

IEEE: Copy

M. HESABI, “THE INTERACTION BETWEEN DOPAMINE AND CARBON NANOTUBE: A DFT AND NBO APPROACH,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 8, no. 4, pp. 261–265, 2012, [Online]. Available: https://sid.ir/paper/207732/en

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