Tuning the Reactivity and Bonding Properties of the Pt(II) Complexes by the Substitution(s) on the Trans-Coordinated Non-Aromatic Amine Ligand

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12110%2F21%3A43903413" target="_blank" >RIV/60076658:12110/21:43903413 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60076658:12310/21:43903413

Výsledek na webu

<a href="https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/slct.202100887" target="_blank" >https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/slct.202100887</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/slct.202100887" target="_blank" >10.1002/slct.202100887</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Tuning the Reactivity and Bonding Properties of the Pt(II) Complexes by the Substitution(s) on the Trans-Coordinated Non-Aromatic Amine Ligand

Popis výsledku v původním jazyce

Kinetics of the hydration reaction and the bonding properties of the trans-[Pt(NH3)(2)(NH2X)Cl](+) complexes (X=H, CH3, F, Cl, Br, NH2, NO2, OH, dimethylamine (DMA), cyclopropyl (CyP), cyclohexyl (CyH)) were studied theoretically by DFT methodology in the gas phase and the water solution. The electron-donating and electron-withdrawing X substituents lower and increase, respectively, the activation free energy (Delta G(not equal)) and Pt-trans ligand binding energies (BEs) to a similar extent as meta and para substituents of the pyridine ligand studied previously (ACS Omega, 2020, 5, 11768). For the saturated hydrocarbon X substituents (X=H, CH3, CyP, CyH), the Delta G(not equal) values and Pt-trans ligand BEs decrease with the logarithm of the X substituent size being best quantified by the number of electrons. The additivity of the substituent effects was studied on the NF3 ligand and worked well for ligand charges and Pt-trans ligand BEs. The influence of chelation was evaluated by the comparison of the CyH system and the complexes with the cyclohexanediamine (DACH) ligand. Finally, the effect of isomerization was studied on the complexes with the 1,2-bis(aminomethyl)cyclobutane (BAMCB) ligand. Thus, this study also evaluates the influence of the non-leaving ligands present in cisplatin, oxaliplatin, lobaplatin, JM118, and JM11 drugs on the reactivity of the Pt(II) complexes in the same ligand environment.

Název v anglickém jazyce

Tuning the Reactivity and Bonding Properties of the Pt(II) Complexes by the Substitution(s) on the Trans-Coordinated Non-Aromatic Amine Ligand

Popis výsledku anglicky

Kinetics of the hydration reaction and the bonding properties of the trans-[Pt(NH3)(2)(NH2X)Cl](+) complexes (X=H, CH3, F, Cl, Br, NH2, NO2, OH, dimethylamine (DMA), cyclopropyl (CyP), cyclohexyl (CyH)) were studied theoretically by DFT methodology in the gas phase and the water solution. The electron-donating and electron-withdrawing X substituents lower and increase, respectively, the activation free energy (Delta G(not equal)) and Pt-trans ligand binding energies (BEs) to a similar extent as meta and para substituents of the pyridine ligand studied previously (ACS Omega, 2020, 5, 11768). For the saturated hydrocarbon X substituents (X=H, CH3, CyP, CyH), the Delta G(not equal) values and Pt-trans ligand BEs decrease with the logarithm of the X substituent size being best quantified by the number of electrons. The additivity of the substituent effects was studied on the NF3 ligand and worked well for ligand charges and Pt-trans ligand BEs. The influence of chelation was evaluated by the comparison of the CyH system and the complexes with the cyclohexanediamine (DACH) ligand. Finally, the effect of isomerization was studied on the complexes with the 1,2-bis(aminomethyl)cyclobutane (BAMCB) ligand. Thus, this study also evaluates the influence of the non-leaving ligands present in cisplatin, oxaliplatin, lobaplatin, JM118, and JM11 drugs on the reactivity of the Pt(II) complexes in the same ligand environment.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/LTAUSA17163" target="_blank" >LTAUSA17163: Molekulární simulace procesů na rozhraní pevná látka - kapalina</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

ChemistrySelect

ISSN

2365-6549

e-ISSN

—

Svazek periodika

6

Číslo periodika v rámci svazku

13

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

7

Strana od-do

3162-3168

Kód UT WoS článku

000656857900013

EID výsledku v databázi Scopus

2-s2.0-85107570161