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Hydrogen-bonding behavior of various conformations of the HNO3…(CH3OH)2 ternary system

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Abstract

Nine minima were found on the intermolecular potential energy surface for the ternary system HNO3(CH3OH)2 at the MP2/aug-cc-pVDZ level of theory. The cooperative effect, which is a measure of the hydrogen-bonding strength, was probed in these nine conformations of HNO3…(CH3OH)2. The results are discussed here in terms of structures, energetics, infrared vibrational frequencies, and topological parameters. The cooperative effect was observed to be an important contributor to the total interaction energies of the cyclic conformers of HNO3…(CH3OH)2, meaning that it cannot be neglected in simulations in which the pair-additive potential is applied.

The H-bonding behavior of various conformations of the HNO3(CH3OH)2 trimer was investigated

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Authors and Affiliations

  1. Department of Chemistry, Karabük University, 78050, Karabük, Turkey

    Hasan Özsoy & Nevin Uras-Aytemiz

  2. Department of Chemistry, Süleyman Demirel University, 32260, Isparta, Turkey

    F. Mine Balcı

Authors
  1. Hasan Özsoy
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  2. Nevin Uras-Aytemiz
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  3. F. Mine Balcı
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Correspondence to Nevin Uras-Aytemiz.

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Özsoy, H., Uras-Aytemiz, N. & Balcı, F.M. Hydrogen-bonding behavior of various conformations of the HNO3…(CH3OH)2 ternary system. J Mol Model 24, 23 (2018). https://doi.org/10.1007/s00894-017-3543-1

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