Palladium (II) complex: Synthesis, spectroscopic studies and DFT calculations

被引：11
|
作者：
Dikmen, Gokhan [1 ]
Hur, Deniz [2 ]
机构：
[1] Eskisehir Osmangazi Univ, Cent Res Lab, Res & Applicat Ctr ARUM, TR-26470 Eskisehir, Turkey
[2] Eskisehir Tech Univ, Fac Sci, Dept Chem, TR-26480 Eskisehir, Turkey
来源：
CHEMICAL PHYSICS LETTERS | 2019年 / 716卷
关键词：
Pd (II) complex; FT-IR; Raman; NMR; DFT; DENSITY-FUNCTIONAL THEORY; QUANTUM-CHEMICAL CALCULATIONS; FT-RAMAN; CRYSTAL-STRUCTURES; IR; NMR; DERIVATIVES; SPECTRA; LIGANDS;
D O I：
10.1016/j.cplett.2018.12.018
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：
Pyridine-2-Benzotriazole was synthesized by reactions of the 1H-Benzotriazol (BtH) and 2-bromopyridine and then palladium (II) complex was synthesized by the reaction of PdCl2 with Pyridine-2-Benzotriazole dissolved in toluene. Molecular structures and vibrational properties of Palladium (II) complex were carried out using FT-IR, Raman. The optimized geometric structure and vibrational wavenumbers were examined using B3LYP with SDD basis set. The structural properties were determined using NMR techniques. Further, N-15 NMR spectrum was taken to determine the nitrogen atom to which the Pd atom was attached. Moreover, HOMO-LUMO levels, chemical hardness and electrophilicity were calculated. Experimental results were compared with theoretical results.
引用
收藏
页码：49 / 60
页数：12
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