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Molecular structure and bonding character of mono and divalent metal cations (Li+, Na+, K+, Be2+, Mg2+, and Ca2+) with substituted benzene derivatives: AIM, NBO, and NMR analyses

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Abstract

Cation–π complexes between several cations (Li+, Na+, K+, Be2+, Mg2+, and Ca2+) and different π-systems such as para-substituted (F, Cl, OH, SH, CH3, and NH2) benzene derivatives have been investigated by UB3LYP method using 6-311++G** basis set in the gas phase and the water solution. The ions have shown cation–π interaction with the aromatic motifs. Vibrational frequencies and physical properties such as dipole moment, chemical potential, and chemical hardness of these compounds have been systematically explored. The natural bond orbital analysis and the Bader’s quantum theory of atoms in molecules are also used to elucidate the interaction characteristics of the investigated complexes. The aromaticity is measured using several well-established indices of aromaticity such as NICS, HOMA, PDI, FLU, and FLUπ. The MEP is given the visual representation of the chemically active sites and comparative reactivity of atoms. Furthermore, the effects of interactions on NMR data have been used to more investigation of the studied compounds.

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Authors and Affiliations

  1. Chemistry Department, Payame noor University, Mashad, Iran

    Azadeh Khanmohammadi & Lila Hokmabadi

  2. Chemistry Department, University of Birjand , Birjand, Iran

    Heidar Raissi & Fariba Mollania

Authors
  1. Azadeh Khanmohammadi
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  2. Heidar Raissi
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  3. Fariba Mollania
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  4. Lila Hokmabadi
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Correspondence to Azadeh Khanmohammadi.

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Khanmohammadi, A., Raissi, H., Mollania, F. et al. Molecular structure and bonding character of mono and divalent metal cations (Li+, Na+, K+, Be2+, Mg2+, and Ca2+) with substituted benzene derivatives: AIM, NBO, and NMR analyses. Struct Chem 25, 1327–1342 (2014). https://doi.org/10.1007/s11224-014-0405-7

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  • DOI: https://doi.org/10.1007/s11224-014-0405-7

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