A theoretical study of structure, bonding and property of platinum(II)-8-hydroxyquinolines complexes with carbene and heavier homologues


bonding analysis
global softness
Bbnd dissociation energy

How to Cite

Loan HTP, Duc HV, Nhung NTA. A theoretical study of structure, bonding and property of platinum(II)-8-hydroxyquinolines complexes with carbene and heavier homologues. HueUni-JNS [Internet]. 2020Jun.22 [cited 2020Oct.1];129(1B):41-8. Available from: http://jos.hueuni.edu.vn/index.php/HUJOS-NS/article/view/5674


In this work, a theoretical study for platinum(II)-8-hydroxyquinoline-tetrylene complexes [{PtCl–C9H6NO}–NHEPh] (Pt–EPh) is carried out for the first time by using the density functional theory (DFT). Quantum chemical calculations with DFT and charge methods at the BP86 level with basic sets SVP and TZVPP have been perfomed to get insight into the structures and property of Pt–EPh. The optimization of equilibrium geometries of the ligands EPh in Pt–EPh, bonded in the distorted end-on way to the Pt fragment is studied, in which the bending angle slightly decreases from carbene Pt–CPh to germylene Pt–GePh. Quantum chemical parameters such as EHOMO, ELUMO, the energy gap (ELUMO – EHOMO), electronegativity, global hardness, and global softness in the neutral molecules have been calculated and discussed. Bond dissociation energies decrease from the slighter to the heavier homologues. The hybridization of atoms E has large p characters, while the hybridization of atom Pt has a greater d character. Thus, the Pt–E bond possesses not only NHEPh→{PtCl–C9H6NO} strong -donation but also a significant contribution of π-donation NHEPh→{PtCl–C9H6NO}, and a weak π-backdonation metal-ligand NHEPh←{PtCl-C9H6NO} in complexes Pt-EPh is also considered.



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