Email this article Theoretical Analysis of Solvent Effect on the NMR Parameters in trans-(NHC)PtI2Py Complex: A Platinum-Based Anticancer Drug
- Authors: Vishkaee T.S.1, Fazaeli R.2, Yousefi M.1
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Affiliations:
- Department of Chemistry, Science and Research Branch
- Department of Chemistry, South Tehran Branch
- Issue: Vol 64, No 2 (2019)
- Pages: 237-241
- Section: 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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Abstract
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).
About the authors
Tahereh Sadigh Vishkaee
Department of Chemistry, Science and Research Branch
Email: r_fazaeli@azad.ac.ir
Iran, Islamic Republic of, Tehran
Reza Fazaeli
Department of Chemistry, South Tehran Branch
Author for correspondence.
Email: r_fazaeli@azad.ac.ir
Iran, Islamic Republic of, Tehran
Mohammad Yousefi
Department of Chemistry, Science and Research Branch
Email: r_fazaeli@azad.ac.ir
Iran, Islamic Republic of, Tehran
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