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Density Functional Theory Investigation of Natural Bond Orbital Population Analysis and Gauge-Including Atomic Orbital NMR Tensors of K@B36N36

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Abstract:

In this letter, Density Functional Theory (DFT) with hybrid functional B3LYP were employed to investigate several physical and chemical properties of B36N36 and its encaged Potassium atom derivative (K@B36N36). The quantum chemical computations in the framework of DFT for B36N36 cage and K@B36N36 has been performed using B3LYP level of theory supplemented with the standard 6-311G** basis set and utilizing the Gaussian 98 software package. The natural bond orbitals (NBO) calculations were carried out using NBO 3.1 program as implemented in the Gaussian 98 package at the DFT/B3LYP level of theory and 6-31G* standard basis set. The encapsulation of Potassium atom into the B36N36 fullborene cage does not alter the cage chemical bonds considerably but makes HOMO–LUMO energy gap of the endohedral derivative about 1.401 eV smaller than the computed value for the empty B36N36 cluster, also makes the system more stable because of its more favorable DFT molecular energy. The analysis of the natural bond orbital (NBO) suggests that there are about 0.18 electronic charge transferred from the encaged Potassium atom to the fullborene cluster. The occupancies of encapsulated cage NBOs showed a decrease and  bonds of bare B36N36 disappears introducing Potassium in to the cage. The donor–acceptor interactions between the cage and endo-Potassium atom were fully analyzed and predicted the mentioned interactions to be negligible. Some regional 2-electron delocalization observed between conjugated  bonds of B36N36 cage. Also GIAO nuclear magnetic shielding tensors of the atoms of the cages were computed and compared with each other.

Keywords: DFT; GIAO; K@B36N36; NBO ANALYSIS; NUCLEAR MAGNETIC SHIELDING

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jctn.2010.1466

Publication date: June 1, 2010

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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