Analysis of the Interaction Between the C20 Cage and cis-Ptcl2(NH3)2: A DFT Investigation of the Solvent Effect, Structures, Properties, and Topologies

• Published in: Journal of structural chemistry Vol. 59; no. 5; pp. 1044 - 1051
• Main Authors: Kazemi, Z., Ghiasi, R., Jamehbozorgi, S.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01.09.2018; Springer Nature B.V
• Subjects: Ammonia; Atomic; Atomic/Molecular Structure and Spectra; Chemistry; Chemistry and Materials Science; Coupling (molecular); Dipole moments; Inorganic Chemistry; Isomers; Mathematical analysis; Molecular; Optical and Plasma Physics; Organic chemistry; Physical Chemistry; Polarity; Quantum chemistry; Quantum theory; Solid State Physics; Solvent effect; Solvents; Spatial analysis; Spin-spin coupling; solvent effect; cage; C; quantum theory of atoms in molecules (QTAIM); cisplatin; energy decomposition analysis (EDA)
• ISSN: 0022-4766; 1573-8779
• DOI: 10.1134/S0022476618050050

This study investigates the interaction between C 20 and the cis -PtCl 2 (NH 3 ) 2 complex using MPW1PW91 quantum chemical calculations in gas and solution phases. Two interaction modes between C 20 and the cis -PtCl 2 (NH 3 ) 2 complex are considered: I -isomer (η 2 -C 20 ) and II -isomer (η 1 -C 20 ). It also determines the effects of the solvent polarity on the dipole moment, electronic spatial extent (ESE), structural parameters, and frontier orbital energies of two possible isomers of the C 20 … cis -PtCl 2 (NH 3 ) 2 complex. The bonding interaction between C 20 and the cis -PtCl 2 (NH 3 ) 2 complex was examined through energy decomposition analysis (EDA). The metal–ligand bonds are evaluated using the percentage composition of the specific groups of frontier orbitals. The quantum theory of atoms in molecules (QTAIM) analysis is applied to assess the Pt–C bonds within the complex. Finally, the Pt–C spin-spin coupling constants are calculated using the gauge independent atomic orbital (GIAO) method.