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Temperature evolution of cluster structure in n-hexanol, isolated in Ar and N2 matrices and in condensed states

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Abstract

Matrix isolation method allows investigating individual molecules and clusters. Basing on the registered spectra, one can obtain the information on cluster structures in n-hexanol and the changing of these structures during phase transitions. Using quantum chemical methods, the energy of hydrogen bonds for clusters of different sizes and their spatial parameters were calculated. A comparison of experimentally registered and theoretically calculated IR spectra of n-hexanol was made.

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Acknowledgments

The work was partly supported by Swedish Research Council (Grant No. 348-2013-6720).

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Authors and Affiliations

  1. Taras Shevchenko National University of Kyiv, Hlushkov Avenue 4, Kiev, 03187, Ukraine

    O. Mishchuk & I. Doroshenko

  2. Vilnius University, Sauletekio 9-3, 10222, Vilnius, Lithuania

    V. Sablinskas & V. Balevicius

Authors
  1. O. Mishchuk
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  2. I. Doroshenko
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  3. V. Sablinskas
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  4. V. Balevicius
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Corresponding author

Correspondence to I. Doroshenko.

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Mishchuk, O., Doroshenko, I., Sablinskas, V. et al. Temperature evolution of cluster structure in n-hexanol, isolated in Ar and N2 matrices and in condensed states. Struct Chem 27, 243–248 (2016). https://doi.org/10.1007/s11224-015-0692-7

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  • DOI: https://doi.org/10.1007/s11224-015-0692-7

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