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Energy, structure and topological characterization of the isomers of the 1/2 diacetyl/water complex

  • D. Dargent
  • E. L. Zins
  • B. Madebène
  • M. E. AlikhaniEmail author
Regular Article
Part of the following topical collections:
  1. CHITEL 2015 - Torino - Italy

Abstract

The diacetyl (DAC) molecule is both an atmospheric pollutant and a simple analogue of small biological molecules. A methodological approach based on topological tools is extended and applied to the search of stable isomers of the di-hydrated 1/2 DAC/H2O complex. Ten isomers corresponding to local minima on the potential energy surface were identified using the MP2/aug-cc-pVDZ level of theory. An energetic, geometric and topological characterization of these isomers was carried out. The approach of the supermolecule was applied to estimate interaction energies. Two families of isomers, characterized by cooperative and non-cooperative interactions, respectively, were identified. Among the ten isomers, only the three most stable ones present a cooperative effect. The interaction between a water dimer and the DAC molecule appears to be energetically much more favorable than two water molecules interacting solely with the DAC molecule. The interaction of the water dimer with the DAC molecule strongly affects the intermolecular interaction between the two water molecules, from a geometric and topologic point of view. Furthermore, in addition to hydrogen bondings, another type of electrostatic interaction is involved in the two most stable isomers: one of the water molecules is interacting with the DAC molecule through a “classical” hydrogen bonding, whereas the other one forms a π–hole-like interaction.

Keywords

Di-hydrated complexes Topological analysis MESP QTAIM π–hole-like interaction Cooperative effect 

Supplementary material

214_2015_1793_MOESM1_ESM.docx (3.7 mb)
Supplementary material 1 (DOCX 3788 kb)

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Copyright information

© Springer-Verlag Berlin Heidelberg 2016

Authors and Affiliations

  • D. Dargent
    • 1
    • 2
  • E. L. Zins
    • 1
    • 2
  • B. Madebène
    • 1
    • 2
  • M. E. Alikhani
    • 1
    • 2
    Email author
  1. 1.Sorbonne Universités, UPMC Univ. Paris 06, MONARIS, UMR 8233Université Pierre et Marie CurieParisFrance
  2. 2.CNRS, MONARIS, UMR 8233Université Pierre et Marie CurieParis Cedex 05France

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