Synthesis, characterization, crystal structure and DFT studies of a palladium(II) complex with an asymmetric Schiff base ligand

被引:49
作者
Kargar, Hadi [1 ]
Torabi, Vajiheh [2 ]
Akbari, Alireza [2 ]
Behjatmanesh-Ardakani, Reza [2 ]
Tahir, Muhammad Nawaz [3 ]
机构
[1] Ardakan Univ, Fac Engn, Dept Chem Engn, POB 184, Ardakan, Iran
[2] Payame Noor Univ, Dept Chem, Tehran 193953697, Iran
[3] Univ Sargodha, Dept Phys, Punjab, Pakistan
关键词
Schiff base; Palladium(II) complex; Crystal structure; DFT; NICKEL(II); ANTIFUNGAL; OXIDATION; HECK;
D O I
10.1016/j.molstruc.2018.11.066
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A Pd(II) complex of tetradentate Schiff base ligand, bis(5-methoxysalicylidene)-4-methyl benzene-1,2-diamine (H2L) was prepared from Pd(OAc)(2) in refluxing acetonitrile. The complex was characterized using FT-IR, H-1 NMR, C-13{H-1} NMR spectroscopic techniques, elemental analyses (CHN). Also, its molecular structure was determined by single-crystal X-ray diffraction. The crystal structure data showed a tetradentate mode of coordination for Schiff base, through N2O2 donor sets. In addition, DFT calculations at M06-2X/Def2-TZVP level of theory were conducted to obtain electronic and structural properties of the studied species. NBO-CMO analysis combined with TD-DFT method was done to interpret electronic transitions by determining their included occupied and virtual orbitals. NBO-CMO data show that there are MMCT and LMCT in the studied complex. All theoretical data are in line with the experimental results. (C) 2018 Elsevier B.V. All rights reserved.
引用
收藏
页码:732 / 738
页数:7
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