New organic extractant based on pyridazinone scaffold compounds: Liquid-liquid extraction study and DFT calculations

被引：18

作者：

El Kalai, Fouad ^{[1
]}

Chelfi, Tarik ^{[1
]}

Benchat, Noureddine ^{[1
]}

Hacht, Brahim ^{[4
]}

Bouklah, Mohamed ^{[3
]}

Elaatiaoui, Abdelmalek ^{[1
]}

Daoui, Said ^{[1
]}

Allali, Mustapha ^{[2
]}

Ben Hadda, Taibi ^{[1
,5
]}

Almalki, Faisal ^{[5
]}

机构：

[1] Univ Mohammed First, Fac Sci, Lab Appl Chem & Environm, MB 524, Oujda 60000, Morocco

[2] EL Ghassani Hosp, Inst Nursing Profess & Hlth Tech Fez, Fes 30000, Morocco

[3] Univ Mohammed First, Fac Sci, Lab Appl Analyt Chem Mat & Environm, MB 524, Oujda 60000, Morocco

[4] Univ Mohammed First, Fac Sci, Dept Chem, MB 524, Oujda 60000, Morocco

[5] Umm AlQura Univ, Fac Pharm, Dept Pharmaceut Chem, Mecca 21955, Saudi Arabia

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2019年 / 1191卷

关键词：

Pyridazin-3-(2H)-one; Liquid-liquid extraction; Heavy metal ions; DFT calculations; DENSITY-FUNCTIONAL THEORY; DERIVATIVES; INHIBITORS; DISCOVERY; CORROSION; HARDNESS; ACIDS;

D O I：

10.1016/j.molstruc.2019.04.033

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：

In this work, the synthesis of new organic compounds is reported based on pyridazin-3-(2H)-one compounds. The extraction efficiency of metal ions (e.g. Lead Pb(II), Cadmium Cd(II), Copper Cu(II) and Zinc Zn(II)) from aqueous solutions to organic solutions of those compounds was studied. Accordingly, the studied ligands show a remarkable affinity for the transition metals, especially Zn(II) with (Ligand L-5), Cu(II) and Cd(II) with (Ligand L-3) in the presence of withdrawing and donor electron group. Theoretical calculations DFT were made in order to get better insight into the geometry of the studied ligands. (C) 2019 Elsevier B.V. All rights reserved.

引用

页码：24 / 31

页数：8

共 40 条

[1] The therapeutic journey of pyridazinone [J].

Akhtar, Wasim ;

Shaquiquzzaman, M. ;

Akhter, Mymoona ;

Verma, Garima ;

Khan, Mohemmed Faraz ;

Alam, M. Mumtaz .

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2016, 123 :256-281

[2] Synthesis, characterization and density functional theory investigations of the electronic, photophysical and charge transfer properties of donor-bridge-acceptor triaminopyrazolo[1,5-a]pyrimidine dyes [J].

Al-Sehemi, Abdullah G. ;

Irfana, Ahmad ;

Fouda, Ahmed M. .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2013, 111 :223-229

[3]

[Anonymous], 2016, GAUSS VIEW VERSION 5

[4] Theoretical investigation on the photophysical properties of low-band-gap copolymers for photovoltaic devices [J].

Azazi, A. ;

Mabrouk, A. ;

Alimi, K. .

COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2011, 978 (1-3) :7-15

[5] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[6] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[7]

BENCHAT NE, 2008, MOLBANK NOV, DOI DOI 10.3390/M580

[8] MOLECULAR HARDNESS AND SOFTNESS, LOCAL HARDNESS AND SOFTNESS, HARDNESS AND SOFTNESS KERNELS, AND RELATIONS AMONG THESE QUANTITIES [J].

BERKOWITZ, M ;

PARR, RG .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (04) :2554-2557

[9] Electron chemical potential in the context of unconventional quantum model [J].

Bieg, Bohdan ;

Chrzanowski, Janusz .

APPLIED SURFACE SCIENCE, 2018, 461 :78-82

[10] Density functional theory studies of new bipolar carbazole-benzothiazole: Electronic and vibrational properties [J].

Bouzayen, N. ;

Zaidi, B. ;

Mabrouk, A. ;

Chemek, M. ;

Alimi, K. .

COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2012, 984 :1-8

← 1 2 3 4 →