Enviar artigo por via de e-mail Theoretical Analysis of Solvent Effect on the NMR Parameters in trans-(NHC)PtI2Py Complex: A Platinum-Based Anticancer Drug
- Autores: Vishkaee T.S.1, Fazaeli R.2, Yousefi M.1
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Afiliações:
- Department of Chemistry, Science and Research Branch
- Department of Chemistry, South Tehran Branch
- Edição: Volume 64, Nº 2 (2019)
- Páginas: 237-241
- Seção: Theoretical Inorganic Chemistry
- URL: https://journals.rcsi.science/0036-0236/article/view/169248
- DOI: https://doi.org/10.1134/S0036023619020062
- ID: 169248
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Resumo
In this study, quantum chemical calculations using MPW1PW91 method were applied to analyze the solvent effect on the NMR parameters for a platinum-based anticancer drug, namely complex trans-(NHC)PtI2Py. The solvent effects on isotropic magnetic shielding tensor data (σiso) for Pt and CNHC atoms and spin–spin coupling constants of Pt–C and Pt–N in the complex were studied by the self-consistent reaction field theory (SCRF) based on the Polarizable Continuum Model (PCM). The linear correlations between these parameters and dielectric constants of solvents were studied. The σiso (Pt) values in different solvents were correlated with the Kirkwood–Bauer–Magat equation (KBM).
Sobre autores
Tahereh Vishkaee
Department of Chemistry, Science and Research Branch
Email: r_fazaeli@azad.ac.ir
Irã, Tehran
Reza Fazaeli
Department of Chemistry, South Tehran Branch
Autor responsável pela correspondência
Email: r_fazaeli@azad.ac.ir
Irã, Tehran
Mohammad Yousefi
Department of Chemistry, Science and Research Branch
Email: r_fazaeli@azad.ac.ir
Irã, Tehran
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