Contribution of Nitrogen Heteroatom to Anion-π Interaction of
N-heterocyclic Anthracene C14-2mH10-2mN2m (m = 1, 2, and 3) with
Chloride Anion
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.