Zinc(II) and Mercury(II) Complexes of Pyrazole‐Based NNN‐Type Ligands: Syntheses,X‐ray Structures,Thermal Analyses and DFT Studies |
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Authors: | Dr Çiğdem Hopa Raif Kurtaran Akın Azizoğlu Mahir Alkan N Burcu Arslan Canan Kazak |
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Institution: | 1. Department of Chemistry, Faculty of Arts and Sciences, Bal?kesir University, Cagis 10145, Bal?kesir, Turkey;2. Department of Physics, Faculty of Arts and Sciences, Ondokuz May?s University, 55139, Samsun, Turkey |
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Abstract: | Monomeric zinc(II) and mercury(II) complexes containing tripodal nitrogen donor ligand 2,6‐bis(3,4,5‐trimethyl‐N‐pyrazolyl)pyridine (btmpp) were synthesized, and characterized by elemental and spectroscopic (IR, UV/Vis) analyses, TG‐DTA and single‐crystal X‐ray diffraction studies. X‐ray analyses of the complexes Zn(btmpp)Cl2] ( 2 ) and Hg(btmpp)(SCN)2] ( 3 ) showed that both structures crystallize in space group P21/c with a = 7.9722(6), b = 18.3084(13), c = 13.3117(9) Å and Z = 4 for 2 and a = 8.7830(3), b = 21.1489(7), c = 12.0682(4) Å and Z = 4 for 3 . Both monomeric units contain pentacoordinate metal ions in distorted square‐pyramidal arrangement. The structures of complexes 2 and 3 were also computed with DFT methods at B3LYP/LanL2DZ level and are in good agreement with the experimental values obtained from X‐ray analysis. The NPa charge distributions, HOMO–LUMO gaps, and dipole moments for 1 , 2 , and 3 were also reported. Natural bond orbital analyses were performed to reveal local charges and charge transfers in 1 , 2 , and 3 . |
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Keywords: | Pyrazole Single‐crystal structure Density functional calculations Zinc Mercury |
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