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Structural Chemistry

, Volume 30, Issue 1, pp 53–60 | Cite as

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

  • Jamal N. DawoudEmail author
  • Mohammed I. Alomari
Original Research
  • 45 Downloads

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.

Keywords

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

Notes

Funding information

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

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

Supplementary material

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Department of Chemistry, Faculty of ScienceHashemite UniversityZarqaJordan
  2. 2.Department of Chemistry and Chemical Technology, Faculty of ScienceTafila Technical UniversityTafilaJordan

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