Synthesis, X-Ray Crystallography, Thermal Analysis, and DFT Studies of Ni(II) Complex with 1-Vinylimidazole Ligand

Fatih?en; Ramazan?ahin; MuharremDin?er; ?merAnda?; MuratTa?

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Synthesis, X-Ray Crystallography, Thermal Analysis, and DFT Studies of Ni(II) Complex with 1-Vinylimidazole Ligand

机译：带有1-Vimidlimidazole配体的Ni（II）配合物的合成，X射线晶体学，热分析和DFT研究

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The paper presents a combined experimental and computational study of hexa(1-vinylimidazole)Ni(II) perchlorate complex. The complex was prepared in the laboratory and crystallized in the monoclinic space group P21 witha=8.442(5),b=13.686(8),c=16.041(9) Å,α=γ=90,β=96.638(5), andZ=1. The complex has been characterized structurally (by single-crystal X-Ray diffraction) and its molecular structure in the ground state has been calculated using the density functional theory (DFT) methods with 6-31G(d) and LanL2DZ basis sets. Thermal behaviour and stability of the complex were studied by TGA/DTA analyses. Besides, the nonlinear optical effects (NLO), molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), and the Mulliken charge distribution were investigated theoretically.

机译：本文介绍了六（1-乙烯基咪唑）Ni（II）高氯酸盐配合物的实验和计算研究相结合。该配合物在实验室中制备并在单斜空间群P21 / n中结晶，其中a = 8.442（5），b = 13.686（8），c = 16.041（9），α=γ= 90，β= 96.638（5 ），并且Z = 1。该复合物已在结构上进行了表征（通过单晶X射线衍射），其基态的分子结构已使用密度泛函理论（DFT）方法和6-31G（d）和LanL2DZ基集进行了计算。通过TGA / DTA分析研究了配合物的热行为和稳定性。此外，从理论上研究了非线性光学效应（NLO），分子静电势（MEP），前沿分子轨道（FMO）和Mulliken电荷分布。

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《Journal of Crystallography》 |2014年第6期|共9页
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Fatih?en; Ramazan?ahin; MuharremDin?er; ?merAnda?; MuratTa?;
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Synthesis, X-Ray Crystallography, Thermal Analysis, and DFT Studies of Ni(II) Complex with 1-Vinylimidazole Ligand

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