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Contribution of Nitrogen Heteroatom to Anion-π Interaction of N-heterocyclic Anthracene C14-2mH10-2mN2m (m = 1, 2, and 3) with Chloride Anion
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  • Huan Zhang,
  • Bingqiang Wang,
  • Shuangli Du,
  • Pingyu Kuai,
  • Baojing Guo
Huan Zhang
Taiyuan University of Technology
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Bingqiang Wang
Shanxi Normal University
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Shuangli Du
Taiyuan University of Technology
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Pingyu Kuai
Huayang New Material Technology Group Co., Ltd.
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Baojing Guo
Huayang New Material Technology Group Co., Ltd.
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Abstract

N-heterocyclic aromatic in anion-π interaction has been playing a crucial role in a host of chemical and biological processes. In the present contribution, several different complexes composed of N-heterocyclic anthracene C14-2mH10-2mN2m (m = 1, 2, and 3) and chloride anion are investigated at the atomic level. We find that anion-π interactions are enhanced with the increasing number of N atoms. In addition, positions of nitrogen heteroatoms also have a significant effect on this interaction. Contributions of α, β and γ N atoms are in order of Nβ>Nγ>Nα. Moreover, energy decomposition analysis indicates that electrostatic interactions are the dominant stabilizing forces when chloride anion locates above aromatic ring, while the influence of other terms becomes significant when chloride anion deviates from aromatic ring. It is worth noting that dispersion forces play an important role in those anion-π interactions.

Peer review status:UNDER REVIEW

17 Jun 2021Submitted to International Journal of Quantum Chemistry
18 Jun 2021Assigned to Editor
18 Jun 2021Submission Checks Completed
06 Jul 2021Reviewer(s) Assigned