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

This study investigated the interaction between B 12 N 12 and M + @B 12 N 12 (M + = Na + , K + , Sc + ) nano-cluster with phosgene gas using CAM-B3LYP6 functional. Six possible isomers of the interaction between B 12 N 12 nano-cluster and phosgene were considered. Then, the most stable isomer was do...

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Bibliographic Details
Published in:Russian Journal of Physical Chemistry A 2021-12, Vol.95 (Suppl 2), p.S323-S330
Main Authors: Amiri, Asma, Ghiasi, Reza, Zare, Karim, Fazaeli, Reza
Format: Article
Language:English
Subjects:
Charge transfer
Chemistry
Chemistry and Materials Science
Clusters
Interaction parameters
Isomers
Phosgene
Physical Chemistry
Physical Chemistry of Nanoclusters and Nanomaterials
Quantum theory
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Summary:This study investigated the interaction between B 12 N 12 and M + @B 12 N 12 (M + = Na + , K + , Sc + ) nano-cluster with phosgene gas using CAM-B3LYP6 functional. Six possible isomers of the interaction between B 12 N 12 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.
ISSN:0036-0244
1531-863X
DOI:10.1134/S0036024421150036