Synthesis, Structural Characterization and Computational Studies of Bis(2-Ethylimidazole) Bis(Formato)Zinc(II)-Water (1/1)

• 作者: Djimassingar Golngar Nana Odette Ngnabeuye Ndosiri Ndoye Bridget Ngoune Jean Tagne Alain Charly Kuate Tanyi Rogers Fomuta Tayo Alain Djampouo
• 来源期刊: 晶体结构理论与应用(英文)
• 学科: 化学
• 关键词: ZINC Complex 2-Ethylimidazole Hydrogen BONDS THERMOGRAVIMETRIC Analysis 1HNMR 13CNMR X-Ray THEORETICAL Studies
• 年，卷（期）: 2018,（1）
• 页码范围: 1-18
• 页数: 18页
• 分类号: O6

摘要

The reaction of 2-ethylimidazole and zinc formate monohydrate in 1:2 ratio in toluene leads to the formation of bis(2-ethylimidazole)bis(formato)zinc(II)-water (1/1), [Zn(N2H8C5)2(OCHO)2]·H2O, 1 which has been characterized by several techniques, including elemental and thermal analyses, IR, 1HNMR and 13CNMR spectroscopies, single crystal X-ray diffraction and DFT studies. The results obtained show that this complex crystallizes in the orthorhombic crystal system of the Pbca space group, with cell parameters a = 14.7230(2) Å, b = 7.3880(10) Å, c = 29.0843(4) Å, α = 90°, β = 90°, γ = 90°, V = 3163.73 Å3 and Z = 8. The zinc center is bound to two molecules of 2-ethylimidazole, two formate molecules in a tetrahedral coordination geometry. One water of crystallization is present in the coordination sphere of the compound. Its molecular crystalline structure is strengthened by O/N-H…O, O-H…π, O-H…H, C-H…O, H…π, π…O and π…π interactions. The optimized structure, frontier molecular orbitals, global reactivity descriptors, molecular electrostatic potential, natural bond orbitals and the Mulliken atomic charges were investigated through theoretical studies.