Synthesis, Crystal Structure, Spectroscopic and Density Functional Modelling Studies of The 2-Isopropylbenzimidazolium Tetrachloroplatinate(II) Monohydrate

Authors : Mahmut GOZELLE, Celal Tuğrul ZEYREK, Hüseyin ÜNVER, Nefise DİLEK, Fatma GÜMÜŞ

Pages : 139-159

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Publication Date : 2017-03-14

Article Type : Research Paper

Abstract :Synthesis, crystallographic characterization, spectroscopic and density functional modelling studies of the 2-isopropylbenzimidazolium tetrachloroplatinate monohydrate insert ignore into journalissuearticles values(C 10 H 13 N 2 ); 2 .[PtCl 4 ].H 2 O have been reported. The molecular structure of the compound was determined by single-crystal X-ray diffraction analysis. In the compound, the Pt atoms reside at a center of inversion. The compound is comprised of 2-isopropylbenzimidazole insert ignore into journalissuearticles values(Hipb); + : insert ignore into journalissuearticles values(C 10 H 13 N 2 ); + and [PtCl 4 ] 2- ions, respectively, linked by intermolecular hydrogen bonds N … Cl [3.249insert ignore into journalissuearticles values(4); from 3.660insert ignore into journalissuearticles values(7); Å], C … Cl [range from 3.553insert ignore into journalissuearticles values(7); to 3.895insert ignore into journalissuearticles values(7); Å] and O atom of a non-coordinating water molecule in the crystal structure N … O [2.728insert ignore into journalissuearticles values(8); Å], O … Cl [range from 3.234insert ignore into journalissuearticles values(6); to 3.451insert ignore into journalissuearticles values(7); Å], C … O [range from 3.350insert ignore into journalissuearticles values(7); to 3.545insert ignore into journalissuearticles values(1); Å] for the investigated compound. The molecular structure obtained from X-ray single-crystal analysis of the investigated compound in the ground state has been compared using Hartree-Fock insert ignore into journalissuearticles values(HF); and density functional theory insert ignore into journalissuearticles values(DFT); with the functionals B3LYP and PBE1PBE using the LANL2DZ basis set. The experimental insert ignore into journalissuearticles values(spectroscopic); and calculated vibrational frequencies insert ignore into journalissuearticles values(using DFT); of the title compound have been compared. There exists a good correlation between experimental and theoretical data for the complex. 
Keywords : Crystal structure, platinate salts, benzimidazole, density functional theory, hydrogen bond