Exploring Trans Effect Concept in Pt(II) Complexes through the Quantum Theory of Atoms in Molecules and Chemical Bond Overlap Model Perspectives,Advanced Theory and Simulations

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Exploring Trans Effect Concept in Pt(II) Complexes through the Quantum Theory of Atoms in Molecules and Chemical Bond Overlap Model Perspectives
Advanced Theory and Simulations ( IF 3.3 ) Pub Date : 2024-02-22 , DOI: 10.1002/adts.202301148
Carlos V. Santos‐Jr ₁ , Gabriela M. B. Da Silva ₂ , Roberta P. Dias ₃ , Renaldo T. Moura _{4,

5} , Júlio C. S. Da Silva ₂

Affiliation

This study utilizes Density Functional Theory (DFT) alongside the Chemical Bond Overlap (OP) Model and Quantum Theory of Atoms in Molecules (QTAIM) to reinterpret the well-established trans effect in square-planar Pt(II) complexes. Investigating ligand exchange mechanisms in trans-[

Pt {({NH}_{3})}_{2} ${\rm Pt}{({\rm NH}_3)}_2$

(

H_{2} O ${\rm H}_2{\rm O}$

)T] (T =

F^{-} ${\rm F}^-$

{NH}_{3} ${\rm NH}_3$

{Cl}^{-} ${\rm Cl}^-$

{CH}_{3}^{-} ${\rm CH}_3^-$

, CO,

{CN}^{-} ${\rm CN}^-$

) via transition state localization and intrinsic reaction coordinate calculations, overlap descriptors (OP/TOP) such as density, repulsion, and polarizability are computed for Pt−T and Pt−L bonds for reactants and transition states. Through OP/TOP and QTAIM, key descriptors correlating are identified with the trans-directing effectiveness of ligands, revealing higher electron density donation and more electron-rich bonds in stronger trans-directing ligands. This combined methodology offers insights into ligand trans-directing character, enhancing understanding of their reactivity and bonding behavior.

更新日期：2024-02-22

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