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

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.

Stabilities and Spectroscopy of Hydrogen Bonding Complexes Formed by 2,4‐Bis(acrylamido)pyrimidines

“…The Mulliken charge of piperidyl in complex 5 is -0.0206. The electron density on N(3) is elevated due to the electron-withdrawing impact of piperidyl, leading to the transfer of H(27) from N (21) to N(3). It is indicated that the basicity of N (3) is intensified in the presence of R 1 thus N(3) becomes a stronger hydrogen bond acceptor, 13 which supports our conclusion.…”

“…The binding energies of the complexes are reduced by the polar solvent whether the solvent is considered as a molecule 20 or a polarized continuum model (PCM). 21 A new hydrogen bond between one monomer and solvent is formed, which reduces the binding energy of the original hydrogen bonds. 20 The ∆E values of complex 1 at B3LYP/STO-3G, B3LYP/3-21G and B3LYP/6-31G(d) levels are -2.2612, -1.5212, and -0.8558 eV, respectively.…”