Computational Investigation of Chemisorption
of Thiophosgene on Co@B$_{8}^{ - }$
Reza Ghiasia,*, Zohreh Khanjarib, and Bita Mohtatb
a Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran
b Department of Chemistry, Karaj Branch, Islamic Azad University, Karaj, Iran
Correspondence to: * e-mail: rezaghiasi1353@yahoo.com
Received 5 December, 2019
Abstract—The present research surveyed thiophosgene gas adsorption on Co@B$_{8}^{ - }$ cluster utilizing MPW1PW91 functional. Seven feasible isomers of interaction between Co@B$_{8}^{ - }$ cluster and thiophosgene were regarded. The interaction, adsorption and cohesive energy values are measured in these molecules. The interactions between cluster and thiophosgene were investigated through energy decomposition analysis (EDA). Charge transfer between fragments were shown by electrophilicity-based charge transfer (ECT). Thermodynamics parameters of interaction between nano-cluster and thiophosgene gas were computed. QTAIM computations were applied to describe interaction between thiophosgene and Co@B$_{8}^{ - }$.
Keywords: Co@B$_{8}^{ - }$ cluster, thiophosgene, energy decomposition analysis (EDA), thermodynamics parameters, electrophilicity-based charge transfer (ECT), quantum theory of atoms in molecules (QTAIM)
DOI: 10.1134/S0036024422020224