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Ab initio study of water clustering in the presence of a methyl radical

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Abstract

The geometrical structure and binding energy of small clusters of methyl radical and water molecules (up to five water molecules) in gas phase and water media have been investigated at the MP2 level of theory using 6-311++G(2df,2p) basis set. The complexes characterized contain OH···O, CH···O, and OH···C attractive interactions with stabilization energies in the range 6–143 kJ mol−1. The solvent has an enhancing influence on the stabilities of studied clusters. The atoms in molecules theory were also applied to explain the nature of the complexes. The interaction energies have been partitioned with the natural energy decomposition analysis showing that the most important attractive term corresponds to the charge transfer one.

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Acknowledgments

This work was carried out with financial support from Arak University (Grant No. 90.12650).

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Authors and Affiliations

  1. Quantum Chemistry Group, Department of Chemistry, Faculty of Sciences, Arak University, Arak, 38156-8-8349, Iran

    Mohammad Solimannejad & Masumeh Gharabaghi

  2. Instituto de Química Médica (IQM-CSIC), Juan de la Cierva, 3, 28006, Madrid, Spain

    Ibon Alkorta

Authors
  1. Mohammad Solimannejad
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  2. Masumeh Gharabaghi
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  3. Ibon Alkorta
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Correspondence to Mohammad Solimannejad or Ibon Alkorta.

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Solimannejad, M., Gharabaghi, M. & Alkorta, I. Ab initio study of water clustering in the presence of a methyl radical. Struct Chem 24, 491–497 (2013). https://doi.org/10.1007/s11224-012-0099-7

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  • DOI: https://doi.org/10.1007/s11224-012-0099-7

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