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Combined QTAIM and ETS-NOCV investigation of the interactions in ClnM[PhB(NtBu)2] complexes with M = Si & Ge (n = 0), As & Sb (n = 1), Te & Po (n = 2)

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Abstract

In this work, the nature of the chemical interactions between the metalloid atom (M = Si, Ge, As, Sb, Te, Po) and the nitrogen atoms in the bora-amidinate (bam) complexes (ClnM[PhB(NtBu)2]) are investigated, mainly via density-based indices. The descriptors used are derived using the quantum theory of atoms in molecules and natural orbitals for chemical valence approaches. It is shown that the strongest interaction is achieved with silicon. Indeed, it is generally the lightest metalloid in a particular group of the periodic table (i.e., Si, As, and Te for groups 14–16, respectively) that exhibits the strongest bond in the bam complex. This suggests that the atomic radius of the metalloid is a useful parameter for predicting the bonding strength. Extended transition state (ETS) decomposition results indicate that the interactions are more electrostatic than due to orbital interactions.

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Acknowledgements

All the authors feel very honored to contribute to this special issue dedicated to Prof. Pratim K. Chattaraj, one of the pioneers of conceptual DFT. CM especially thanks Prof. Chattaraj for being a beacon in the field of conceptual DFT.

SL acknowledges financial support from the University of Oum el Bouaghi and The Algerian Ministry of Higher Education and Scientific Research. She also wishes to thank Professor Ouddai Nadia (Batna1 University), who contributed to the collaboration with Professor H. Chermette.

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Authors and Affiliations

  1. Faculté des Sciences exactes et sciences de la nature et de la vie, Université d’Oum el Bouaghi, Oum El Bouaghi, Algeria

    Salima Lakehal & Malika Bouchagour

  2. Laboratoire de Chimie des Matériaux et des Vivants: Activité & Réactivité, Université Batna1, Batna, Algeria

    Salima Lakehal

  3. Faculté des sciences techniques, Université de Batna2, Batna, Algeria

    Aicha Lakehal

  4. Université de Lyon, CNRS, Université Claude Bernard Lyon 1, ENS-Lyon, Institut des Sciences Analytiques, UMR CNRS 5280, 69622, Villeurbanne Cedex, France

    Christophe Morell & Henry Chermette

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  1. Salima Lakehal
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  2. Aicha Lakehal
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  3. Malika Bouchagour
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  4. Christophe Morell
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  5. Henry Chermette
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Correspondence to Christophe Morell.

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This paper is dedicated to Professor Pratim Kumar Chattaraj on the occasion of his 60th birthday.

This paper belongs to Topical Collection International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday

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Lakehal, S., Lakehal, A., Bouchagour, M. et al. Combined QTAIM and ETS-NOCV investigation of the interactions in ClnM[PhB(NtBu)2] complexes with M = Si & Ge (n = 0), As & Sb (n = 1), Te & Po (n = 2). J Mol Model 24, 327 (2018). https://doi.org/10.1007/s00894-018-3852-z

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