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8th Congress on Electronic Structure: Principles and Applications (ESPA 2012) pp 111–118Cite as

Alkyl mercury compounds: an assessment of DFT methods

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Part of the book series: Highlights in Theoretical Chemistry ((HITC,volume 5))

Abstract

A series of hybrid and pure density functionals have been assessed in order to provide a reliable description of infrared spectra of alkyl mercury compounds. The theoretical assessment also includes other physicochemical properties, as ionization energies and binding energies. The accuracy of the results was tested through the available experimental data and CCSD(T) calculations. B3LYP functional provides the smallest average error of all functionals considering the whole set of properties, and it offers very good results in IR spectra in particular, although other functionals as BP86, M06-L or mPW1PW91 can give even better results when looking at one particular property. Hybrid functionals B3PW91 and X3LYP and doublehybrid B2PLYP follow B3LYP in the list of most wellbehaved functionals.

Published as part of the special collection of articles derived from the 8th Congress on Electronic Structure: Principles and Applications(ESPA 2012).

Electronic supplementary material The online version of this article (doi:10.1007/s00214-012-1328-2) contains supplementary material, which is available to authorized users.

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Authors and Affiliations

  1. Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, Cantoblanco, 28049, Madrid, Spain

    M. Merced Montero-Campillo, Al Mokhtar Lamsabhi, Otilia Mó & Manuel Yáñez

Authors
  1. M. Merced Montero-Campillo
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  2. Al Mokhtar Lamsabhi
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  3. Otilia Mó
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  4. Manuel Yáñez
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Corresponding author

Correspondence to M. Merced Montero-Campillo .

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Editors and Affiliations

  1. Facultat de Química Dept. de Química Física & IQTCUB, Universitat de Barcelona, Barcelona, Spain

    Juan J. Novoa

  2. SRSMC, Theoret. Chemistry and Biochem. Group, University of Lorraine, Vandoeuvre-les-Nancy, France

    Manuel F. Ruiz López

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Montero-Campillo, M.M., Lamsabhi, A.M., Mó, O., Yáñez, M. (2014). Alkyl mercury compounds: an assessment of DFT methods. In: Novoa, J., Ruiz López, M. (eds) 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012). Highlights in Theoretical Chemistry, vol 5. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-41272-1_14

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