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A Density Functional Study on the Hydrolysis Process of Non‐classical Transplatin(II) with Two Same Planar Heterocycle Amines

A Density Functional Study on the Hydrolysis Process of Non‐classical Transplatin(II) with Two... In the present work, the hydrolysis process of non‐classical transplatin(II) with two same planar heterocycle amines has been studied using hybrid density functional theory (B3LYP) and IEF‐PCM solvation models. Optimizations were performed at the B3LYP level using a combined basis set of (LanL2DZ+6‐31+G(d,p)) with single‐point energy evaluations using the B3LYP/6‐31++G(3df,2pd) approach in vacuo and in aqueous solution. For the obtained structures of reactants, intermediates, transition states, and products, both thermodynamic (reaction energies and Gibbs energies) and kinetic (reaction barriers) characteristics were estimated. In comparison with cisplatin, decreased activation energies were obtained. The result implies that the non‐classical transplatin with two same planar heterocycle amines increases the equatorial steric effect and lowers reaction barriers, which may assist in designing novel Pt‐based anticancer drugs. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Chinese Journal of Chemistry Wiley

A Density Functional Study on the Hydrolysis Process of Non‐classical Transplatin(II) with Two Same Planar Heterocycle Amines

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References (42)

Publisher
Wiley
Copyright
Copyright © 2007 Wiley Subscription Services, Inc., A Wiley Company
ISSN
1001-604X
eISSN
1614-7065
DOI
10.1002/cjoc.200790297
Publisher site
See Article on Publisher Site

Abstract

In the present work, the hydrolysis process of non‐classical transplatin(II) with two same planar heterocycle amines has been studied using hybrid density functional theory (B3LYP) and IEF‐PCM solvation models. Optimizations were performed at the B3LYP level using a combined basis set of (LanL2DZ+6‐31+G(d,p)) with single‐point energy evaluations using the B3LYP/6‐31++G(3df,2pd) approach in vacuo and in aqueous solution. For the obtained structures of reactants, intermediates, transition states, and products, both thermodynamic (reaction energies and Gibbs energies) and kinetic (reaction barriers) characteristics were estimated. In comparison with cisplatin, decreased activation energies were obtained. The result implies that the non‐classical transplatin with two same planar heterocycle amines increases the equatorial steric effect and lowers reaction barriers, which may assist in designing novel Pt‐based anticancer drugs.

Journal

Chinese Journal of ChemistryWiley

Published: Nov 1, 2007

Keywords: ; ; ; ;

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