The Influence of Solvent on the Structural Properties of trans-(NHC)PtI2Py Complex: A Platinum-Based Anticancer Drug
- 作者: Sadigh Vishkaee T.1, Fazaeli R.2
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隶属关系:
- Department of Chemistry, Science and Research Branch
- Department of Chemistry, South Tehran Branch
- 期: 卷 92, 编号 6 (2018)
- 页面: 1219-1223
- 栏目: Physical Chemistry of Solutions
- URL: https://journals.rcsi.science/0036-0244/article/view/170038
- DOI: https://doi.org/10.1134/S0036024418060225
- ID: 170038
如何引用文章
详细
Quantum chemical calculations using MPW1PW91 method were applied to analyze the solvent effect on the structural, spectral, and thermochemical parameters for a platinum-based anticancer drug trans-(NHC)PtI2Py complex. The solvent effects were examined by the self-consistent reaction field theory (SCRF) based on Polarizable Continuum Model (PCM). The linear correlations between the solvation energies, HOMO–LUMO gaps, IR-active stretching vibration of Pt–N bonds and N–H of NHC ligand with dielectric constants of solvents were studied. The wave numbers of these IR-active stretching vibrations in different solvents were correlated with the Kirkwood–Bauer–Magat equation (KBM). The thermodynamic activation parameter such free energy of solvation, enthalpy of solvation were also calculated.
作者简介
Teherh Sadigh Vishkaee
Department of Chemistry, Science and Research Branch
Email: r_fazaeli@azad.ac.ir
伊朗伊斯兰共和国, Tehran
Reza Fazaeli
Department of Chemistry, South Tehran Branch
编辑信件的主要联系方式.
Email: r_fazaeli@azad.ac.ir
伊朗伊斯兰共和国, Tehran