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Journal of Molecular Modeling

, 24:327 | Cite as

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)

  • Salima Lakehal
  • Aicha Lakehal
  • Malika Bouchagour
  • Christophe MorellEmail author
  • Henry Chermette
Original Paper
  • 62 Downloads
Part of the following topical collections:
  1. International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday

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.

Keywords

DFT AIM Bora-amidinate Density-based descriptor 

Notes

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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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Faculté des Sciences exactes et sciences de la nature et de la vieUniversité d’Oum el BouaghiOum El BouaghiAlgeria
  2. 2.Laboratoire de Chimie des Matériaux et des Vivants: Activité & RéactivitéUniversité Batna1BatnaAlgeria
  3. 3.Faculté des sciences techniquesUniversité de Batna2BatnaAlgeria
  4. 4.Université de Lyon, CNRS, Université Claude Bernard Lyon 1, ENS-Lyon, Institut des Sciences Analytiques, UMR CNRS 5280Villeurbanne CedexFrance

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