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

页码：49 / 60

页数：12

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