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Theoretical study of C–X [X = Cl, Br] bond activation on aluminum nanoclusters

  • Tumpa Sadhukhan
  • Bipasa Samanta
  • Shaz Ali Ansari
  • Sourav PalEmail author
Regular Article
Part of the following topical collections:
  1. Festschrift in honour of A. Vela

Abstract

The C–X [X = Cl, Br] bond dissociation is a challenging problem due to its high activation barrier. Many transition metal-based clusters, acting as catalysts, are known to dissociate this bond. We have carried out DFT-based calculation and found that small-sized aluminum clusters can break these bonds quite effectively with a high rate constant. Our analysis gives a detailed description of thermodynamics and kinetics of the reaction. Fukui functions and NBO calculation provide an insight into the reactivity and mechanism. Hence nanoaluminum clusters can dissociate C–X bond with a lower activation barrier compared to the known gold or platinum catalysts.

Keywords

Density functional theory Reactivity Bond activation Mechanism Aluminum Cluster 

Notes

Acknowledgments

T.S. and S.P. acknowledge the J.C. Bose Fellowship grant of DST. B.S. thanks Indian Institute Technology Bombay for JRF (Junior Research Fellowship). We also thank I.I.T. Bombay computer center facility.

Compliance with ethical standards

Conflict of interest

The authors declare no competing financial interest.

Supplementary material

214_2016_1990_MOESM1_ESM.pdf (2.4 mb)
Supplementary material 1 (PDF 2460 kb)

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Copyright information

© Springer-Verlag Berlin Heidelberg 2016

Authors and Affiliations

  • Tumpa Sadhukhan
    • 1
  • Bipasa Samanta
    • 1
  • Shaz Ali Ansari
    • 1
  • Sourav Pal
    • 1
    Email author
  1. 1.Department of ChemistryIndian Institute of Technology BombayPowai, MumbaiIndia

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