Computational investigation of interaction between titanocene dichloride and nanoclusters (B₁₂N₁₂, B₁₂P₁₂, Al₁₂N₁₂ and Al₁₂P₁₂)

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: rezaghiasi1353@yahoo.com and rghiasi@iauet.ac.ir.

Abstract: This study investigated the interactions between B12N12, B12P12, Al12N12 and Al12P12 nanoclusters and titanocene dichloride anticancer drug complex using B3P86 functional. The bonding interaction between the nano-clusters and anticancer drug were examined through energy decomposition analysis (EDA). A good quadratic equation between interaction energy and molar volume (Vm) were provided. Charge transfer between fragments were illustrated with electrophilicity-based charge transfer (ECT). According to calculations, the values of heat of formation of the studied systems were negative (exothermic), which shows that these molecules are thermodynamically stable. The relationship between molar refractivity (MR) and Vm presented linear correlation.

Keywords: Nanocages, titanocene dichloride, energy decomposition analysis (EDA), molar refractivity (MR), molar volume (V_m), electrophilicity-based charge transfer (ECT)

DOI: 10.3233/MGC-210010

Journal: Main Group Chemistry, vol. 20, no. 4, pp. 437-446, 2021