%0 Journal Article
%T Synthesis, Characterization and DFT Studies of Two Zinc(II) Complexes Based on 2-Isopropylimidazole
%A Jean Jacques Anguile
%A Odette Nana Ngnabeuye
%A Ndosiri Ndoye Bridget
%A Tanyi Rogers Fomuta
%A Alvine Loris Djoumbissie
%A Alain Charly Kuate Tagne
%A Jean Ngoune
%J Open Journal of Inorganic Chemistry
%P 105-124
%@ 2161-7414
%D 2018
%I Scientific Research Publishing
%R 10.4236/ojic.2018.84009
%X Two novel coordination compounds, [Zn(L)<sub>2</sub>(OOCH)<sub>2</sub>] (<strong>1</strong>) and [Zn(L)<sub>3</sub>(OCHO)](OCHO)]<span style=\"white-space:nowrap;\">กค</span>H<sub>2</sub>O (<strong>2</strong>) (where L = 2-isopropylimidazole, C<sub>6</sub>H<sub>10</sub>N<sub>2</sub>) have been prepared by reaction of 2-isopropylimidazole with zinc(II) formate at room temperature using toluene as solvent. These compounds were characterized by elemental and thermal analyses, IR, <sup>1</sup>HNMR and <sup>13</sup>CNMR spectroscopies, single crystal X-ray diffraction and DFT studies. The Zn centers in <strong>1</strong> and <strong>2</strong> adopt pseudo-tetrahedral coordination geometries. Compound <strong>1</strong> crystallizes in the monoclinic system <em>P</em>2/c space group whereas compound <strong>2</strong> crystallizes in the <em>P</em>-1 space group of the triclinic crystal system. Several types of hydrogen intra-/intermolecular interactions are observed in these materials and extend into a two-dimensional leaf like network in <strong>1</strong> and a two-dimensional lattice of rectilinear pillars in <strong>2</strong>. Compounds <strong>1</strong> and <strong>2</strong> were also optimized and their frontier molecular orbitals, global reactivity descriptors, molecular electrostatic potential, natural bond orbitals were investigated using density functional theory (DFT). In fact the induced structural differences from complex<strong> 1</strong> to complex <strong>2</strong> led to the reduction of the frontier molecular orbital energy gap by 1.338 eV and a decrease of the chemical hardness by 0.669 eV.
%K Zinc(II) Complexes of 2-Isopropylimidazole
%K Thermogravimetric Analysis
%K &lt
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%K 1&lt
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%K H-MR
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%K 13&lt
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%K C-MR
%K Crystal Structure
%K DFT Studies
%U http://www.scirp.org/journal/PaperInformation.aspx?PaperID=88146