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Hyperpolarizability of 6-vertex carboranes quantum chemical study

  • Published:
Central European Journal of Chemistry

Abstract

Structure and molecular first hyperpolarizability (β) of nitro-amino-substituted 6-vertex 1,6-carboranes are investigated by means of DFT calculations. The results obtained have revealed that the relative orientation of substituents with respect to the carborane cage influences bond lengths distribution in the cage, which leads to significant changes in the values of hyperpolarizabilities. Calculations with different basis sets have demonstrated that the value of β is not significantly affected by the choice of basis set. The calculated data shows that hyperpolarizability of carborane molecules substituted for carbon atoms is lower than when substituted for boron atoms. For latter molecule, the value of β is of the same order as that of para-nitroaniline molecule.

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Authors and Affiliations

  1. X-ray Structural Center, Institute of Organoelement Compounds, Russian Academy of Sciences, Vavilov St., 28, 117813, Moscow, Russia

    Kyrill Yu. Suponitsky

  2. Department of Chemistry, New Mexico Highlands University, 87701, Las Vegas, New Mexico, USA

    Tatiana V. Timofeeva

Authors
  1. Kyrill Yu. Suponitsky
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  2. Tatiana V. Timofeeva
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Suponitsky, K.Y., Timofeeva, T.V. Hyperpolarizability of 6-vertex carboranes quantum chemical study. cent.eur.j.chem. 1, 1–9 (2003). https://doi.org/10.2478/BF02479253

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  • DOI: https://doi.org/10.2478/BF02479253

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