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Interaction between Phosgene and B12N12 Nano-Cluster: A Computational Investigation

  • PHYSICAL CHEMISTRY OF NANOCLUSTERS AND NANOMATERIALS
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Abstract

This study investigated the interaction between B12N12 and M+@B12N12 (M+ = Na+, K+, Sc+) nano-cluster with phosgene gas using CAM-B3LYP6 functional. Six possible isomers of the interaction between B12N12 nano-cluster and phosgene were considered. Then, the most stable isomer was doped by M+ cations. The interactions between nano-cluster and phosgene were examined through energy decomposition analysis (EDA). Thermodynamics parameters of the interaction between of nano-cluster and phosgene gas were calculated. Charge transfer between fragments were illustrated with electrophilicity-based charge transfer (ECT). The quantum theory of atoms in molecules (QTAIM) analysis and was applied to assess the B…O bonds within the nano-cluster…phosgene complex.

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Authors and Affiliations

  1. Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran

    Asma Amiri & Karim Zare

  2. Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran

    Reza Ghiasi

  3. Department of Chemistry, South Tehran Branch, Islamic Azad University, Tehran, Iran

    Reza Fazaeli

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  1. Asma Amiri
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  2. Reza Ghiasi
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  3. Karim Zare
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  4. Reza Fazaeli
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Correspondence to Reza Ghiasi.

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Amiri, A., Ghiasi, R., Zare, K. et al. Interaction between Phosgene and B12N12 Nano-Cluster: A Computational Investigation. Russ. J. Phys. Chem. 95 (Suppl 2), S323–S330 (2021). https://doi.org/10.1134/S0036024421150036

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  • DOI: https://doi.org/10.1134/S0036024421150036

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