Electrostatic, sequential bond energies and structures of Li+·(N2)n complexes: computational study

Abstract

The MP2 and CCSD calculations of the geometries and binding energies of the Li+·(N2)n (n = 1–4) complexes are obtained. The potential energy surface showed that these complexes exhibit one minimum state and one transition state. The mono- and di-ligated complexes exhibit linear configurations with a binding energy of 11.1 and 21.2 kcal mol−1, respectively. Trigonal planar and tetrahedral configurations are obtained for tri- and tetra-ligated complexes, respectively. The computed sequential bond dissociation energies (BDEs) of Li+·(N2)n (n = 1–4) complexes are also calculated in which the mono-ligated complex has the largest BDE value. The obtained trend is mainly dependent on the variation in the ion-quadrupole interaction of these ion complexes. These calculations predict that these complexes are of purely electrostatic nature.

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Funding

JND gratefully acknowledges the financial support of the Deanship of the Scientific Research of the Hashemite University (Jordan).

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Correspondence to Jamal N. Dawoud.

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Dawoud, J.N., Alomari, M.I. Electrostatic, sequential bond energies and structures of Li+·(N2)n complexes: computational study. Struct Chem 30, 53–60 (2019). https://doi.org/10.1007/s11224-018-1147-8

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Keywords

  • Non-covalent interaction
  • CCSD method
  • Bond dissociation energy
  • Lithium ion complexes
  • N2 molecule