Hyperpolarizability of 6-vertex carboranes quantum chemical study

• Authors: Kyrill Suponitsky , Tatiana Timofeeva
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

First hyperpolarizability; 6-vertex carboranes; DFT

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2003
• Volume: 1
• Issue: 1
• Pages: 1-9

Dates

published

1 - 3 - 2003

online

1 - 3 - 2003

Contributors

author

Kyrill Suponitsky

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

author

Tatiana Timofeeva

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

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Identifiers

DOI

10.2478/BF02479253