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

Abstract

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.