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The Electromagnetic Feature of B15N15H x (x = 0, 4, 8, 12, 16, and 20) Nano Rings: Quantum Theory of Atoms in Molecules/NMR Approach

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The quantum chemical model of QTAIM approach based on topology of the quantum have characterized the electromagnetic interactions of B15N15 and B15N15H x (x = 4, 8, 12, 16, 20) Nano rings with B3LYP method. Optimized structures, atomic charge, electron localization, electron delocalization and the magnetizability with the nuclear magnetic shielding tensor underlying NMR spectroscopy in terms of the boro, nitrogen and hydrogen nuclei by the current induced and an external magnetic fieldhave been investigated. We have obtained an appropriate linear relation between the isotropic shielding and isotropic bond magnetizability and average number of electron pairs for all boron and nitrogen atoms in B15N15 and B15N15H x substituents.
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Keywords: B15N15; B15N15HX; ISOTROPIC SHIELDING; MAGNETIZABILITY; NANO RING; NMR; QTAIM

Document Type: Research Article

Publication date: May 1, 2014

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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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