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B24N24 nanocages: a GIAO density functional theory study of 14N and 11B nuclear magnetic shielding and electric field gradient tensors

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Abstract

Density functional theory (DFT) calculations were performed to determine boron-11 and nitrogen-14 nuclear magnetic resonance (NMR) and nuclear quadrupole resonance (NQR) spectroscopy parameters in the three most stable B24N24 fullerenes for the first time. The considered samples were first allowed to relax entirely, and then the NMR and NQR calculations were performed on the geometrically optimized models. The calculations of the 11B and 14N nuclear magnetic shielding tensors and electric field gradient tensors employed the Gaussian 98 software implementation of the gauge-including atomic orbital (GIAO) method using the Becke3, Lee-Yang-Parr (B3LYP) DFT level and 6-311G** and 6-311++G** standard basis sets in each of the three optimized forms, and converted the results to experimentally measurable NMR parameters.The calculated NMR chemical shieldings of the three cages show significant differences, providing a way to identify these clusters. The evaluated NQR parameters of the 11B and 14N nuclei in the clusters are also reported and discussed.

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Authors and Affiliations

  1. Department of Chemistry, Boroujerd Branch, Islamic Azad University, Imam Khomeini Campus, Yadegare Emam Street, Navvab Square, PO Box 518, 6915136111, Boroujerd, Lorestan, Iran

    Goudarz Mohseni Rouzbehani, Asadollah Boshra & Ahmad Seif

  2. Imam Khomeini Campus, Yadegare Emam Street, Navvab Square, PO Box 518, 6915136111, Boroujerd, Lorestan, Iran

    Asadollah Boshra

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  1. Goudarz Mohseni Rouzbehani
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  2. Asadollah Boshra
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  3. Ahmad Seif
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Correspondence to Asadollah Boshra.

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Rouzbehani, G.M., Boshra, A. & Seif, A. B24N24 nanocages: a GIAO density functional theory study of 14N and 11B nuclear magnetic shielding and electric field gradient tensors. Monatsh Chem 140, 255–263 (2009). https://doi.org/10.1007/s00706-008-0006-5

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  • DOI: https://doi.org/10.1007/s00706-008-0006-5

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