Experimental and computational study on [2,6-bis(3,5-dimethyl-N-pyrazolyl)pyridine]-(dithiocyanato)mercury(II)

The mercury complex of 2,6-bis(3,5-dimethyl-N-pyrazolyl)pyridine (bdmpp) has been synthesized and characterized by X-ray diffraction, IR, UV–Vis and TGA–DTA methods. The structure consists of units in which the mercury atom is pentacoordinate with two sulfur and three nitrogen atoms. [Hg(bdmpp)(SCN)2] has a distorted square pyramid geometry.Calculations using both PM3 and density functional theory (DFT) methods were also carried out on the studied complex. The optimized geometries from both methods agree with the X-ray structure well. The infrared spectrum of the title complex was studied in the 4000–400 cm−1 frequency range, experimentally and theoretically. The experimental results are in better agreement with the DFT results at the B3LYP/LanL2DZ level than semiempirical results at the PM3 level.

Graphical abstractThe mercury complex of 2,6-bis(3,5-dimethyl-N-pyrazolyl)pyridine (bdmpp) has been synthesized and characterized by X-ray diffraction, IR, UV–Vis and TGA–DTA methods. The structure consists of units in which the mercury atom is a penta-coordinated by two sulfur and three nitrogen atoms.[Hg(bdmpp)(SCN)2] has a distorted square pyramidal geometry. The optimized geometry at both PM3 and DFT methods agrees with the X-ray structure well. The infrared spectra of the title complex was studied in the 4000–400 cm−1 frequency range experimentally and theoretically. The experimental results are in better agreement with the DFT results at the B3LYP/LanL2DZ level than the semi-empirical results at the PM3 level.Figure optionsDownload full-size imageDownload as PowerPoint slide