Hyperpolarizability of 6-vertex carboranes quantum chemical study |
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Authors: | Kyrill Yu Suponitsky Tatiana V Timofeeva |
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Institution: | (1) X-ray Structural Center, Institute of Organoelement Compounds, Russian Academy of Sciences, Vavilov St., 28, 117813 Moscow, Russia;(2) Department of Chemistry, New Mexico Highlands University, 87701 Las Vegas, New Mexico, USA |
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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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Keywords: | First hyperpolarizability 6-vertex carboranes DFT |
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