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Metal free activation of water and ammonia by neutral tricoordinate pyramidal boron: a computational study

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Abstract

High-level ab-initio calculations show neutral tri-coordinate pyramidal boron centers P3B and As3B that can be used to activate H2O and NH3 molecule. The acidic center and the basic center of the pyramidal species are bonded, yet due to the spatial arrangement of the respective orbitals, they are forbidden to interact with each other. This bifunctional property is utilized to carry out the activation process of water and ammonia in a metal-free approach.

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Acknowledgements

The authors acknowledge the computational facility of Cotton University.

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Authors and Affiliations

  1. Advanced Computational Chemistry Center, Cotton University, Panbazar, Guwahati, Assam, 781001, India

    Amlan J. Kalita, Kangkan Sarmah & Ankur K. Guha

  2. Department of Chemistry, Assam Don Bosco University, Tapesia, Sonapur, Assam, 782402, India

    Siddhartha K. Purkayastha

  3. Department of Material Science and Engineering, Gachon University, Bokjung-dong, Seongnam-si, 1342, Republic of Korea

    Dimpul Konwar

Authors
  1. Amlan J. Kalita
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  2. Siddhartha K. Purkayastha
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  3. Kangkan Sarmah
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  4. Dimpul Konwar
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  5. Ankur K. Guha
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Contributions

Amlan J. Kalita, Siddhartha K. Purkayastha, Kangkan Sarmah and Dimpul Konwar did the calculations while Ankur K. Guha supervised the project and wrote the original draft.

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Correspondence to Dimpul Konwar or Ankur K. Guha.

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Kalita, A.J., Purkayastha, S.K., Sarmah, K. et al. Metal free activation of water and ammonia by neutral tricoordinate pyramidal boron: a computational study. Struct Chem 34, 971–977 (2023). https://doi.org/10.1007/s11224-022-02060-5

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