Отправить статью по E-mail Theoretical Analysis of Solvent Effect on the NMR Parameters in trans-(NHC)PtI2Py Complex: A Platinum-Based Anticancer Drug
- Авторы: Vishkaee T.S.1, Fazaeli R.2, Yousefi M.1
-
Учреждения:
- Department of Chemistry, Science and Research Branch
- Department of Chemistry, South Tehran Branch
- Выпуск: Том 64, № 2 (2019)
- Страницы: 237-241
- Раздел: Theoretical Inorganic Chemistry
- URL: https://journal-vniispk.ru/0036-0236/article/view/169248
- DOI: https://doi.org/10.1134/S0036023619020062
- ID: 169248
Цитировать
Открытый доступ
Доступ предоставлен
Только для подписчиков
Аннотация
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).
Об авторах
Tahereh Vishkaee
Department of Chemistry, Science and Research Branch
Email: r_fazaeli@azad.ac.ir
Иран, Tehran
Reza Fazaeli
Department of Chemistry, South Tehran Branch
Автор, ответственный за переписку.
Email: r_fazaeli@azad.ac.ir
Иран, Tehran
Mohammad Yousefi
Department of Chemistry, Science and Research Branch
Email: r_fazaeli@azad.ac.ir
Иран, Tehran
Дополнительные файлы
