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The nature of the C–As bonds in arsaalkynes: an atoms in molecules and electron localization function study

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Abstract

The nature of the C–As bonds present in a series of six neutral and anionic arsaalkynes was investigated. The optimized geometries, vibrational frequencies, and wavefunctions of all the studied species were computed using density functional theory (B3LYP/6-311++G(2d,2p)). To understand the bonding characteristics, Atoms in Molecules theory and topological analysis of the electron localization function were used. For comparison, natural bond orbital analysis was also performed. The results suggest that in five of the six studied compounds, the C–As bonds are essentially triple bonds, with similar characteristics to the C–P analogues in phosphaalkynes.

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Acknowledgments

We gratefully acknowledge the Dipartimento di Chimica, Università della Calabria for financial aid.

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Authors and Affiliations

  1. Dipartimento di Chimica, Università della Calabria, 87030, Arcavacata di Rende, Italy

    Tiziana Marino, Maria C. Michelini, Nino Russo, Emilia Sicilia & Marirosa Toscano

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  1. Tiziana Marino
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  2. Maria C. Michelini
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  3. Nino Russo
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  4. Emilia Sicilia
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  5. Marirosa Toscano
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Corresponding author

Correspondence to Nino Russo.

Additional information

Dedicated to Professor Vincenzo Barone and published as part of the special collection of articles celebrating his 60th birthday.

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Marino, T., Michelini, M.C., Russo, N. et al. The nature of the C–As bonds in arsaalkynes: an atoms in molecules and electron localization function study. Theor Chem Acc 131, 1141 (2012). https://doi.org/10.1007/s00214-012-1141-y

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