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Syntheses, studies and crystal structure of new coordination polymers of mercury (II) with phenylcyanamide derivative ligands


Hossein Chiniforoshan a,⇑, Nasimeh Pourrahim a, Leila Tabrizi a, Hossein Tavakol a,
Mohammad R. Sabzalian b, Behrouz Notash c
a Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111, Iran
b Department of Agronomy and Plant Breeding, College of Agriculture, Isfahan University of Technology, Isfahan 84156-83111, Iran
c Department of Chemistry, Shahid Beheshti University, Evin, Tehran 1983963113, Iran
Inorganica Chimica Acta 416 (2014) 85–92
A series of compounds mercury (II), [Hg(CH2COCH3)L]n where L = anion of 4-NO2pcyd (4-nitro phenylcyanamide)
(1), 4-Clpcyd (4-chloro phenylcyanamide) (2), 4-Brpcyd (4-bromo phenylcyanamide) (3) were
synthesized from acetone and characterized by elemental analysis, IR, 1H NMR, 13C NMR and electronic
absorption spectroscopies. Single crystal X ray analysis of 1 reveals coordination of phenylcyanamide
ligand to Hg (II) unexpectedly occurred through amine nitrogen alone which is rare. Also the anion of acetone
was coordinated to mercury by the carbon atom as well as oxygen atom from (C@O) of another acetone
anion. A theoretical study at DFT (B3LYP) level showed that the experimentally determined
structure of the complex 1 is about 6.49 and 8.31 kcal/mol, respectively in the gas phase and solvent more
stable than its other bonding modes. In addition, this phenomenon was supported by NBO interaction
energies and the much orbital contribution in the HOMO of ligand to interact with Hg (II) that all of these
observations were raised from the presence of nitro group as electron withdrawing group. By using TDDFT
method, electronic absorption spectra of the compound 1 have been predicted and a good agreement
with the TD-DFT method and the experimental one is determined. Biological studies show the antibacterial
activity of the complex 1 against Gram-positive and Gram-negative bacterial strains


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