The interaction between carboplatin anticancer drug and B₁₂N₁₂ nano-cluster: A computational investigation

Article type: Research Article

Authors: Shabani, Mozhdeh^a | Ghiasi, Reza^{b; *} | Zare, Karim^a | Fazaeli, Reza^c

Affiliations: [a] Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran | [b] Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran | [c] Department of Chemistry, South Tehran Branch, Islamic Azad University, Tehran, Iran

Correspondence: [*] Corresponding author: Reza Ghiasi, Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran. E-mails: [email protected] and [email protected].

Abstract: This study investigated the interaction between B12N12 nano-cluster and carboplatin complex using B3P86 functional. Two interaction modes between B12N12 nano-cluster and carboplatin complex were considered. The bonding interaction between the B12N12 nano-cluster and carboplatin complex was examined through energy decomposition analysis (EDA). Also, Shubin Liu’s energy decomposition analysis (EDA-SBL) is used to study the source of energy differences between various isomers of B12N12 ...  carboplatin complex. Charge transfer between fragments were illustrated with electrophilicity-based charge transfer (ECT) and extended charge decomposition analysis (ECDA). The quantum theory of atoms in molecules (QTAIM) analysis was applied to assess the Pt-B and Pt-N bonds within B12N12 ...  carboplatin complex.

Keywords: B₁₂N₁₂ cage, carboplatin, energy decomposition analysis (EDA), Shubin Liu’s energy decomposition analysis (EDA-SBL), electrophilicity-based charge transfer (ECT), extended charge decomposition analysis (ECDA)

DOI: 10.3233/MGC-210051

Journal: Main Group Chemistry, vol. 20, no. 3, pp. 345-354, 2021