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Non-covalent attraction of B2N(−,0) and repulsion of B2N(+) in the B n N n ring: a quantum rotatory due to an external field

Theoretical Chemistry Accounts volume 134, Article number: 77 (2015) Cite this article

Abstract

The three radical, anion and cation forms of B2N(−,0,+) have been studied inside the B12N12 ring and compared with one another in terms of non-covalent interaction. Not only does the symmetry breaking (SB) of B2N(−,0,+) exhibit an energy barrier in the scale of millihartree (10–50) (depending on whether it is in on ionic or neutral forms), but it also create several SBs through the asymmetry stretching and bending mode interactions. We have previously figured out that the double well minimum of the BNB’s potential diagram is due to the lack of the proper permutational symmetry of its wave function and charge distribution. In this study, an extreme enhancement in the energy barrier of SB effect was observed upon the interaction of BNB (both radical and cation) with B12N12 ring. Such amount was not observed for the isolated BNB structure. Depending on the diameter of B n N n and whether the system is ionic or radical, the interaction of B2N(0,−,+) with the ring is either repulsive or attractive. The BN(−,0,+) B–B12N12 system works as a quantum rotatory system, which has a range of spectrum in the IR region due to the alternative attraction and repulsion forces.

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Notes

  1. It was first shown by John Lennard-Jones [26] that the temperature-averaged dipole–dipole interaction is \( \bar{E}_{{{\text{dip}} - {\text{dip}}}} = - \frac{2kT}{{3R_{AB}^{6} }}\mu_{A}^{2} \mu_{B}^{2} \), since averaged energy has R−6 dependence.

  2. An improved method for computing potential-derived charges is described which is used upon the CHELP program available from QCPE. This approach (CHELPG) is shown to be considerably less dependent upon molecular orientation than the original CHELP program. The results are compared to those obtained by using CHELP.

  3. In the CHELPG (charges from electrostatic potentials using a grid-based method), atomic charges are fitted to reproduce the molecular electrostatic potential (MESP) at a number of points around the molecule. The MESP is calculated at a number of grid points spaced 3.0 pm apart and distributed regularly in a cube. Charges derived in this way do not necessarily reproduce the dipole moment of the molecule. CHELPG charges are frequently considered superior to Mulliken charges as they depend much less on the underlying theoretical method used to compute the wave function (and thus the MESP).

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  1. Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran

    Majid Monajjemi

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  1. Majid Monajjemi
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Monajjemi, M. Non-covalent attraction of B2N(−,0) and repulsion of B2N(+) in the B n N n ring: a quantum rotatory due to an external field. Theor Chem Acc 134, 77 (2015). https://doi.org/10.1007/s00214-015-1668-9

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  • DOI: https://doi.org/10.1007/s00214-015-1668-9

Keywords

  • Boron nitride cages
  • Non-bonded interaction
  • Hyperfine properties
  • Dipole moment
  • ChelpG
  • EPR-II and III
  • MESP (EP)