Study of structure and properties of platinum(II) chloride complexes with (2-alkyltetrazol-5-yl)acetic acid by quantum chemistry and NMR-spectroscopy methods

Abstract

It has been shown that the WP04 functional in combination with moderate basic sets 6-31G(d) and SDD allows to calculate characteristics of 1H NMR-spectrum of metal complexes with ligands based on tetrazole derivatives with high accuracy, which can be used to assign signals in the NMR-spectra. The process of hydrolysis of the isomeric platinum(II) chloride complexes with (2-isopropyltetrazol-5-yl)acetic acid has been investigated using the methods of quantum chemistry and NMR-spectroscopy. An explanation of the changes of signals in the 1H NMR-spectra of the considered complexes during their hydrolysis is given.

Keywords

• tetrazole
• complexes
• dft
• nmr-spectra
• geometrical structure