QUANTUM-CHEMICAL STUDY OF CISPLATIN AND TRANSPLATIN AT THE RELATIVISTIC FOUR-COMPONENT LEVEL
Rubrics: CHEMISTRY AND CHEMICAL TECHNOLOGY
Authors:
3.
Russian Federation
Type:
Article
Pages:
from 83
to 85
Status:
Published
Received:
05.04.2019
Accepted:
15.04.2019
Published:
15.04.2019
Language:
Russian
Keywords:
cisplatin, transplatin, quantum chemical calculations, DFT, 15N NMR chemical shift, relativistic effectsv
Abstract (English):
In the present work, the existing ideas about the structure of ammonium platinates were developed and supplemented. Using the example of cisplatin is shown for the first time, the possibility of using the full four-component Dirac equation in combination with the DFT method both for optimizing the geometric parameters of a molecule and calculating second-order magnetic properties, in particular, NMR screening constants.
In the present work, the existing ideas about the structure of ammonium platinates were developed and supplemented. Using the example of cisplatin is shown for the first time, the possibility of using the full four-component Dirac equation in combination with the DFT method both for optimizing the geometric parameters of a molecule and calculating second-order magnetic properties, in particular, NMR screening constants.
Keywords:
cisplatin, transplatin, quantum chemical calculations, DFT, 15N NMR chemical shift, relativistic effectsv
cisplatin, transplatin, quantum chemical calculations, DFT, 15N NMR chemical shift, relativistic effectsv
