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Synthesis, crystal structure, spectroscopic investigations, and computational studies of Ni(II) and Pd(II) complexes with asymmetric tetradentate NOON Schiff base ligand
Structural Chemistry ( IF 1.7 ) Pub Date : 2019-05-14 , DOI: 10.1007/s11224-019-01350-9
Hadi Kargar , Vajiheh Torabi , Alireza Akbari , Reza Behjatmanesh-Ardakani , Atefeh Sahraei , Muhammad Nawaz Tahir

In the present study, an asymmetric tetradentate NOON Schiff base ligand 2,2′-((4-methyl-1,2-phenylene)bis(nitrilomethylylidene))bis(4-chlorophenol) (H2L) was synthesized by condensation of 4-methylphenylenediamine with 5-chlorosalicylaldehyde. The Ni(II) and Pd(II) Schiff base complexes were synthesized from the reaction of Ni(OAc)2·4H2O and Pd(OAc)2 with the Schiff base ligand (H2L) in methanol and acetonitrile, respectively. The ligand and its complexes were characterized by FT-IR, 1H NMR, UV-Vis spectroscopy, and elemental analyses. Moreover, the crystal structure of the ligand and Pd(II) complex has been determined by single-crystal X-ray crystallography. The single-crystal X-ray analysis of PdL complex demonstrated a four-coordinated complex by two nitrogen atoms and two phenolate groups. In addition, DFT and TD-DFT calculations were done using M06-2X and B3LYP levels of theory along with Def2-TZVP and ATZP basis sets for ligand and its complexes. Theoretical IR and nature of electronic transition in TD-TDFT data were analyzed by frequency and NBO-CMO calculations.

中文翻译:

Ni(II) 和 Pd(II) 配合物与不对称四齿 NOON Schiff 碱配体的合成、晶体结构、光谱研究和计算研究

在本研究中,通过 4- 缩合合成了不对称四齿 NOON Schiff 碱配体 2,2'-((4-methyl-1,2-phenylene)bis(nitrilomethylylidene))bis(4-chlorophenol) (H2L)甲基苯二胺与 5-氯水杨醛。Ni(II) 和 Pd(II) Schiff 碱配合物分别由 Ni(OAc)2·4H2O 和 Pd(OAc)2 与 Schiff 碱配体 (H2L) 在甲醇和乙腈中反应合成。配体及其配合物通过 FT-IR、1H NMR、UV-Vis 光谱和元素分析进行​​表征。此外,配体和 Pd(II) 配合物的晶体结构已通过单晶 X 射线晶体学确定。PdL 配合物的单晶 X 射线分析证明了由两个氮原子和两个酚盐基团组成的四配位配合物。此外,DFT 和 TD-DFT 计算是使用 M06-2X 和 B3LYP 理论水平以及配体及其配合物的 Def2-TZVP 和 ATZP 基组完成的。通过频率和 NBO-CMO 计算分析了 TD-TDFT 数据中的理论 IR 和电子跃迁性质。
更新日期:2019-05-14
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