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Performance of DFT and MP2 Approaches for Geometry of Rhenium Allenylidenes Complexes and the Thermodynamics of Phosphines Addition

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Computational Science and Its Applications – ICCSA 2012 (ICCSA 2012)

Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 7333))

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Abstract

The performance of density functional theory (DFT) and Møller-Plesset perturbation second order theory (MP2) for prediction of the geometry of an important class of rhenium complexes and the thermodynamics of their reaction with nucleophiles has been assessed. In particular, we addressed the rhenium(I) allenylidene [(triphos)(CO)2Re(=C=C=CPh2)] +  species [triphos = MeC(CH2PPh2)3] and its reaction toward tertiary phosphines. Several exchange-correlation functionals were tested and the results indicate that the usually employed GGA and hybrid functionals, such a BP86, BLYP, B3LYP and PBE while correctly predicting the geometry of these species, qualitatively and quantitatively fail to reproduce the thermodynamics for the addition of the phosphine nucleophiles, especially the first three ones, with errors up to 30 kcal mol− 1. Reasonable results, qualitatively in agreement with experimental evidence, can be obtained only through the use of a correlated wavefunction approach such as MP2 or of the more recently developed functionals M06 and M06-L.

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Authors and Affiliations

  1. Dipartimento di Scienze del Farmaco, Università degli Studi G. d’Annunzio, Via Dei Vestini, 31, I-66100, Chieti, Italy

    Cecilia Coletti & Nazzareno Re

Authors
  1. Cecilia Coletti
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  2. Nazzareno Re
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Editor information

Editors and Affiliations

  1. Laboratory of Urban and Territorial Systems, University of Basilicata, 10, Viale dell’Ateneo Lucano, 85100, Potenza, Italy

    Beniamino Murgante

  2. Department of Mathematics and Computer Science, University of Perugia, Via Vanvitelli 1, 06123, Perugia, Italy

    Osvaldo Gervasi

  3. Department of Cyber Security Science, Federal University of Technology, Gidan Kwano Campus, Minna, Nigeria

    Sanjay Misra

  4. Faculty of Engineering, Department of Electronics Engineering and Telecommunications, State University of Rio de Janeiro, Rua Sao Francisco Xavier, 524, 50. andar, sala 5145-F, Maracana, 20, 550-013, Rio de Janeiro, RJ, Brazil

    Nadia Nedjah

  5. Department of Production and Systems, University of Minho, Campus de Gualtar, 4710-057, Braga, Portugal

    Ana Maria A. C. Rocha

  6. School of Business Systems, Monash University, 3800, Clayton, VIC, Australia

    David Taniar

  7. Department of Intelligent Informatics, Kyushu Sangyo University, 2-3-1 Matsukadai, Higashi-ku, 813-8503, Fukuoka, Japan

    Bernady O. Apduhan

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Coletti, C., Re, N. (2012). Performance of DFT and MP2 Approaches for Geometry of Rhenium Allenylidenes Complexes and the Thermodynamics of Phosphines Addition. In: Murgante, B., et al. Computational Science and Its Applications – ICCSA 2012. ICCSA 2012. Lecture Notes in Computer Science, vol 7333. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-31125-3_55

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  • DOI: https://doi.org/10.1007/978-3-642-31125-3_55

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-31124-6

  • Online ISBN: 978-3-642-31125-3

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